                      :-) GROMACS - gmx mdrun, 2022.5 (-:

Copyright 1991-2022 The GROMACS Authors.
GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

                         Current GROMACS contributors:
       Mark Abraham           Andrey Alekseenko           Cathrine Bergh      
      Christian Blau            Eliane Briand               Kevin Boyd        
     Oliver Fleetwood         Stefan Fleischmann           Vytas Gapsys       
       Gaurav Garg           Gilles Gouaillardet            Alan Gray         
      Victor Holanda           M. Eric Irrgang              Joe Jordan        
    Christoph Junghans        Prashanth Kanduri           Sebastian Kehl      
     Sebastian Keller          Carsten Kutzner           Magnus Lundborg      
       Pascal Merz              Dmitry Morozov             Szilard Pall       
      Roland Schulz             Michael Shirts         David van der Spoel    
     Alessandra Villa      Sebastian Wingbermuehle        Artem Zhmurov       

                         Previous GROMACS contributors:
        Emile Apol             Rossen Apostolov           James Barnett       
  Herman J.C. Berendsen          Par Bjelkmar           Viacheslav Bolnykh    
    Aldert van Buuren          Carlo Camilloni           Rudi van Drunen      
      Anton Feenstra           Gerrit Groenhof            Bert de Groot       
      Anca Hamuraru           Vincent Hindriksen         Aleksei Iupinov      
   Dimitrios Karkoulis           Peter Kasson               Jiri Kraus        
       Per Larsson             Justin A. Lemkul           Viveca Lindahl      
      Erik Marklund           Pieter Meulenhoff           Vedran Miletic      
      Teemu Murtola              Sander Pronk            Alexey Shvetsov      
      Alfons Sijbers            Peter Tieleman             Jon Vincent        
     Teemu Virolainen         Christian Wennberg           Maarten Wolf       

                  Coordinated by the GROMACS project leaders:
                    Paul Bauer, Berk Hess, and Erik Lindahl

GROMACS:      gmx mdrun, version 2022.5
Executable:   /usr/local/gromacs/bin/gmx
Data prefix:  /usr/local/gromacs
Working dir:  /media/mohammad/Zeus - 1 TB/1ynt/1ynt-298k
Process ID:   1453804
Command line:
  gmx mdrun -deffnm md_1_20 -cpi md_0_10.cpt -noappend -v

GROMACS version:    2022.5
Precision:          mixed
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 128)
GPU support:        CUDA
SIMD instructions:  AVX2_256
CPU FFT library:    fftw-3.3.8-sse2-avx-avx2-avx2_128
GPU FFT library:    cuFFT
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 13.3.0
C compiler flags:   -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler:       /usr/bin/c++ GNU 13.3.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops SHELL:-fopenmp -O3 -DNDEBUG
CUDA compiler:      /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2025 NVIDIA Corporation;Built on Wed_Apr__9_19:24:57_PDT_2025;Cuda compilation tools, release 12.9, V12.9.41;Build cuda_12.9.r12.9/compiler.35813241_0
CUDA compiler flags:-std=c++17;--generate-code=arch=compute_50,code=sm_50;--generate-code=arch=compute_52,code=sm_52;--generate-code=arch=compute_60,code=sm_60;--generate-code=arch=compute_61,code=sm_61;--generate-code=arch=compute_70,code=sm_70;--generate-code=arch=compute_75,code=sm_75;--generate-code=arch=compute_80,code=sm_80;--generate-code=arch=compute_86,code=sm_86;--generate-code=arch=compute_89,code=sm_89;--generate-code=arch=compute_90,code=sm_90;-Wno-deprecated-gpu-targets;--generate-code=arch=compute_53,code=sm_53;--generate-code=arch=compute_80,code=sm_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops SHELL:-fopenmp -O3 -DNDEBUG
CUDA driver:        12.80
CUDA runtime:       12.90


Running on 1 node with total 12 cores, 20 processing units, 1 compatible GPU
Hardware detected:
  CPU info:
    Vendor: Intel
    Brand:  12th Gen Intel(R) Core(TM) i7-12700K
    Family: 6   Model: 151   Stepping: 2
    Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
  Hardware topology: Basic
    Packages, cores, and logical processors:
    [indices refer to OS logical processors]
      Package  0: [   0   1] [   2   3] [   4   5] [   6   7] [   8   9] [  10  11] [  12  13] [  14  15] [  16] [  17] [  18] [  19]
    CPU limit set by OS: -1   Recommended max number of threads: 20
  GPU info:
    Number of GPUs detected: 1
    #0: NVIDIA NVIDIA GeForce RTX 3070 Ti, compute cap.: 8.6, ECC:  no, stat: compatible


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.7586780
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 250050000
   init-step                      = 0
   simulation-part                = 1
   mts                            = false
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = -159386147
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 96
   fourier-ny                     = 96
   fourier-nz                     = 96
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 3d
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
     density-guided-simulation:
       active                     = false
       group                      = protein
       similarity-measure         = inner-product
       atom-spreading-weight      = unity
       force-constant             = 1e+09
       gaussian-transform-spreading-width = 0.2
       gaussian-transform-spreading-range-in-multiples-of-width = 4
       reference-density-filename = reference.mrc
       nst                        = 1
       normalize-densities        = true
       adaptive-force-scaling     = false
       adaptive-force-scaling-time-constant = 4
       shift-vector               = 
       transformation-matrix      = 
     qmmm-cp2k:
       active                     = false
       qmgroup                    = System
       qmmethod                   = PBE
       qmfilenames                = 
       qmcharge                   = 0
       qmmultiplicity             = 1
grpopts:
   nrdf:     25623.8      401025
   ref-t:         298         298
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0


Reading checkpoint file md_0_10.cpt
  file generated by:     /usr/local/gromacs/bin/gmx
  file generated at:     Mon Aug 25 16:21:59 2025

  GROMACS double prec.:  0
  simulation part #:     1
  step:                  243478300
  time:                  486956.600000

Changing nstlist from 10 to 100, rlist from 1 to 1.161

When checking whether update groups are usable:
  Domain decomposition is not active, so there is no need for update groups
1 GPU selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
  PP:0,PME:0
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the CPU
PME tasks will do all aspects on the GPU
Using 1 MPI thread
Using 20 OpenMP threads 

Pinning threads with an auto-selected logical cpu stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Coulomb Ewald tables, spacing: 9.33e-04 size: 1073

Generated table with 1080 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1080 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1080 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Long Range LJ corr.: <C6> 3.1267e-04


Using GPU 8x8 nonbonded short-range kernels

Using a dual 8x8 pair-list setup updated with dynamic, rolling pruning:
  outer list: updated every 100 steps, buffer 0.161 nm, rlist 1.161 nm
  inner list: updated every  12 steps, buffer 0.006 nm, rlist 1.006 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 100 steps, buffer 0.314 nm, rlist 1.314 nm
  inner list: updated every  12 steps, buffer 0.054 nm, rlist 1.054 nm

Using Lorentz-Berthelot Lennard-Jones combination rule

Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 5051

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 210739 Atoms
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

Started mdrun on rank 0 Mon Aug 25 16:37:56 2025

           Step           Time
      243480000   486960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07817e+03    2.30719e+04    1.60390e+04    1.40718e+03   -3.90136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95017e+03    1.49583e+05    4.75073e+05   -2.72262e+04   -3.50198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81040e+04   -2.83480e+06    5.29938e+05   -2.30486e+06    4.27284e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98779e+02   -2.12134e+02    3.87130e+01    3.86433e-06

step 243480500: timed with pme grid 96 96 96, coulomb cutoff 1.000: 856.5 M-cycles
step 243480700: timed with pme grid 80 80 80, coulomb cutoff 1.129: 935.2 M-cycles
step 243480900: timed with pme grid 72 72 72, coulomb cutoff 1.255: 1046.2 M-cycles
step 243481100: timed with pme grid 80 80 80, coulomb cutoff 1.129: 934.6 M-cycles
step 243481300: timed with pme grid 84 84 84, coulomb cutoff 1.076: 897.2 M-cycles
step 243481500: timed with pme grid 96 96 96, coulomb cutoff 1.000: 856.5 M-cycles
              optimal pme grid 96 96 96, coulomb cutoff 1.000
           Step           Time
      243485000   486970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36855e+03    2.29853e+04    1.62973e+04    1.38419e+03   -4.02250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88657e+03    1.49965e+05    4.73983e+05   -2.71966e+04   -3.49926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81711e+04   -2.83244e+06    5.29526e+05   -2.30291e+06    4.27404e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98547e+02   -2.11674e+02    3.98531e+00    3.87078e-06

           Step           Time
      243490000   486980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.92748e+03    2.31558e+04    1.62072e+04    1.32911e+03   -4.02340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89265e+03    1.49354e+05    4.74149e+05   -2.72100e+04   -3.50160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80958e+04   -2.83572e+06    5.28259e+05   -2.30746e+06    4.27433e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97832e+02   -2.11882e+02   -3.79222e+01    3.86054e-06

           Step           Time
      243495000   486990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11051e+03    2.30132e+04    1.59841e+04    1.31831e+03   -3.90707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96210e+03    1.49785e+05    4.76512e+05   -2.71978e+04   -3.50593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79761e+04   -2.83738e+06    5.29048e+05   -2.30833e+06    4.27492e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98277e+02   -2.11693e+02    2.56696e+01    3.80280e-06

           Step           Time
      243500000   487000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.86627e+03    2.28754e+04    1.59102e+04    1.29286e+03   -3.90356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05843e+03    1.50038e+05    4.75811e+05   -2.72436e+04   -3.50251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80075e+04   -2.83480e+06    5.28302e+05   -2.30650e+06    4.27534e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97857e+02   -2.12405e+02    7.56738e+01    3.85107e-06

           Step           Time
      243505000   487010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18330e+03    2.30305e+04    1.61427e+04    1.37236e+03   -3.92065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82108e+03    1.50220e+05    4.72360e+05   -2.72221e+04   -3.50098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77794e+04   -2.83621e+06    5.27125e+05   -2.30909e+06    4.27630e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97193e+02   -2.12070e+02   -6.58459e+01    3.71958e-06

           Step           Time
      243510000   487020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.58082e+03    2.24805e+04    1.60624e+04    1.41590e+03   -3.94130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89155e+03    1.49661e+05    4.77525e+05   -2.71727e+04   -3.50525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80140e+04   -2.83573e+06    5.28642e+05   -2.30709e+06    4.27620e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98048e+02   -2.11302e+02    1.03323e+00    3.67315e-06

           Step           Time
      243515000   487030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25110e+03    2.24718e+04    1.61027e+04    1.33660e+03   -3.96953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82462e+03    1.49927e+05    4.75646e+05   -2.72177e+04   -3.50303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78391e+04   -2.83582e+06    5.29023e+05   -2.30679e+06    4.27697e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98263e+02   -2.12002e+02   -5.38242e+00    3.97153e-06

           Step           Time
      243520000   487040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17229e+03    2.26957e+04    1.61035e+04    1.33885e+03   -3.91356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92075e+03    1.49682e+05    4.78519e+05   -2.73057e+04   -3.50765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80126e+04   -2.83742e+06    5.28724e+05   -2.30870e+06    4.27828e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98094e+02   -2.13373e+02    1.01712e+02    3.77818e-06

           Step           Time
      243525000   487050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23697e+03    2.24990e+04    1.61383e+04    1.29684e+03   -3.98126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75520e+03    1.49735e+05    4.75332e+05   -2.72494e+04   -3.50168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79363e+04   -2.83498e+06    5.26773e+05   -2.30821e+06    4.27792e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96995e+02   -2.12495e+02   -3.13424e+01    3.77233e-06

           Step           Time
      243530000   487060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.90937e+03    2.29974e+04    1.61456e+04    1.34611e+03   -3.89206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02423e+03    1.50080e+05    4.79395e+05   -2.72376e+04   -3.50986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79691e+04   -2.83812e+06    5.28688e+05   -2.30943e+06    4.27893e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98074e+02   -2.12312e+02    1.15449e+02    3.75922e-06

           Step           Time
      243535000   487070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48239e+03    2.23334e+04    1.60550e+04    1.38914e+03   -4.00331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75426e+03    1.49598e+05    4.75298e+05   -2.72202e+04   -3.50541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78499e+04   -2.83888e+06    5.26604e+05   -2.31227e+06    4.27888e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96899e+02   -2.12040e+02   -1.03983e+02    3.76802e-06

           Step           Time
      243540000   487080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96866e+03    2.27592e+04    1.63520e+04    1.35874e+03   -3.90838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97111e+03    1.50309e+05    4.76098e+05   -2.72727e+04   -3.50484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79578e+04   -2.83625e+06    5.28296e+05   -2.30795e+06    4.27956e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97853e+02   -2.12858e+02    5.68192e+01    3.97127e-06

           Step           Time
      243545000   487090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02683e+03    2.23335e+04    1.60794e+04    1.37869e+03   -3.92972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85181e+03    1.50181e+05    4.71648e+05   -2.72013e+04   -3.50022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78940e+04   -2.83696e+06    5.27838e+05   -2.30912e+06    4.27989e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97595e+02   -2.11747e+02   -1.15469e+02    3.79150e-06

           Step           Time
      243550000   487100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38675e+03    2.29449e+04    1.60536e+04    1.41847e+03   -3.84218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86672e+03    1.50237e+05    4.73658e+05   -2.72121e+04   -3.49958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78449e+04   -2.83322e+06    5.28760e+05   -2.30446e+06    4.28078e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98115e+02   -2.11915e+02   -1.63259e-01    3.82620e-06

           Step           Time
      243555000   487110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.93373e+03    2.21664e+04    1.60276e+04    1.30865e+03   -3.87608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84744e+03    1.50472e+05    4.78416e+05   -2.72722e+04   -3.50939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78422e+04   -2.83953e+06    5.27071e+05   -2.31246e+06    4.28137e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97163e+02   -2.12850e+02    4.35099e+01    3.85490e-06

           Step           Time
      243560000   487120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19971e+03    2.27238e+04    1.61687e+04    1.35898e+03   -3.93456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.76042e+03    1.49774e+05    4.78276e+05   -2.72215e+04   -3.50551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80914e+04   -2.83531e+06    5.27255e+05   -2.30806e+06    4.28228e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97266e+02   -2.12061e+02    5.43492e+01    3.73364e-06

           Step           Time
      243565000   487130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23806e+03    2.24895e+04    1.60195e+04    1.31513e+03   -3.81862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83851e+03    1.49864e+05    4.78303e+05   -2.72222e+04   -3.50750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81380e+04   -2.83734e+06    5.27688e+05   -2.30965e+06    4.28246e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97510e+02   -2.12072e+02    6.58902e+01    3.86294e-06

           Step           Time
      243570000   487140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31824e+03    2.24257e+04    1.61863e+04    1.40476e+03   -3.95435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97359e+03    1.49979e+05    4.72606e+05   -2.72169e+04   -3.49832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81555e+04   -2.83344e+06    5.27695e+05   -2.30575e+06    4.28308e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97514e+02   -2.11990e+02   -4.41602e+01    3.94268e-06

           Step           Time
      243575000   487150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19823e+03    2.25752e+04    1.60110e+04    1.39454e+03   -3.82489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.74144e+03    1.50268e+05    4.72815e+05   -2.72591e+04   -3.50109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79466e+04   -2.83622e+06    5.27255e+05   -2.30897e+06    4.28357e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97266e+02   -2.12646e+02   -7.58878e+01    3.95410e-06

           Step           Time
      243580000   487160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27792e+03    2.27570e+04    1.62230e+04    1.36912e+03   -3.86802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84826e+03    1.49785e+05    4.75568e+05   -2.72062e+04   -3.50768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79813e+04   -2.83994e+06    5.28385e+05   -2.31156e+06    4.28427e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97903e+02   -2.11823e+02   -7.50957e+01    3.72200e-06

           Step           Time
      243585000   487170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24415e+03    2.26554e+04    1.61571e+04    1.43766e+03   -3.87269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86563e+03    1.49782e+05    4.75412e+05   -2.72576e+04   -3.50466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79914e+04   -2.83724e+06    5.28604e+05   -2.30864e+06    4.28495e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98027e+02   -2.12623e+02   -1.84419e+01    3.81740e-06

           Step           Time
      243590000   487180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.90566e+03    2.28313e+04    1.60020e+04    1.33084e+03   -3.87093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97526e+03    1.49734e+05    4.74774e+05   -2.72106e+04   -3.49899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79478e+04   -2.83257e+06    5.27576e+05   -2.30499e+06    4.28514e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97447e+02   -2.11891e+02    4.29815e+01    3.93206e-06

           Step           Time
      243595000   487190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02827e+03    2.26633e+04    1.61938e+04    1.44333e+03   -3.86254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80697e+03    1.49271e+05    4.73823e+05   -2.72005e+04   -3.50126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80217e+04   -2.83607e+06    5.28383e+05   -2.30769e+06    4.28621e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97902e+02   -2.11734e+02   -3.47969e+01    3.90962e-06

           Step           Time
      243600000   487200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23721e+03    2.26164e+04    1.58985e+04    1.26732e+03   -3.80657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06386e+03    1.49641e+05    4.74702e+05   -2.72388e+04   -3.50057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80085e+04   -2.83418e+06    5.27760e+05   -2.30642e+06    4.28664e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97551e+02   -2.12330e+02    6.13410e+01    3.75903e-06

           Step           Time
      243605000   487210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12694e+03    2.31528e+04    1.59346e+04    1.36009e+03   -3.79220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91999e+03    1.49195e+05    4.74899e+05   -2.71960e+04   -3.49851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80211e+04   -2.83189e+06    5.28831e+05   -2.30306e+06    4.28703e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98155e+02   -2.11664e+02   -6.65120e+00    3.91473e-06

           Step           Time
      243610000   487220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07744e+03    2.26393e+04    1.59485e+04    1.45667e+03   -3.75559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87741e+03    1.49540e+05    4.73622e+05   -2.72296e+04   -3.50115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80094e+04   -2.83596e+06    5.29575e+05   -2.30638e+06    4.28754e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98574e+02   -2.12187e+02    2.53028e+01    3.80811e-06

           Step           Time
      243615000   487230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31390e+03    2.27422e+04    1.60393e+04    1.42817e+03   -3.94669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79344e+03    1.49896e+05    4.75234e+05   -2.71848e+04   -3.50216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81473e+04   -2.83469e+06    5.29671e+05   -2.30502e+06    4.28789e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98629e+02   -2.11490e+02   -4.98132e+01    3.81828e-06

           Step           Time
      243620000   487240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13971e+03    2.26348e+04    1.59913e+04    1.37489e+03   -3.96545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83682e+03    1.49903e+05    4.73611e+05   -2.71475e+04   -3.50166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80485e+04   -2.83623e+06    5.27873e+05   -2.30836e+06    4.28905e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97615e+02   -2.10910e+02   -9.75330e+01    3.93193e-06

           Step           Time
      243625000   487250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04976e+03    2.25535e+04    1.59571e+04    1.35871e+03   -3.90697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84513e+03    1.49528e+05    4.76731e+05   -2.71968e+04   -3.50481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80875e+04   -2.83681e+06    5.28867e+05   -2.30794e+06    4.28920e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98175e+02   -2.11676e+02    4.38689e+00    3.82140e-06

           Step           Time
      243630000   487260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21114e+03    2.22199e+04    1.60484e+04    1.40375e+03   -3.86094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85994e+03    1.50068e+05    4.73330e+05   -2.71827e+04   -3.50049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80153e+04   -2.83538e+06    5.26684e+05   -2.30870e+06    4.29007e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96944e+02   -2.11458e+02   -6.44709e+01    3.89512e-06

           Step           Time
      243635000   487270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17864e+03    2.27332e+04    1.58203e+04    1.23330e+03   -3.84106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94583e+03    1.49841e+05    4.75196e+05   -2.72444e+04   -3.50357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79332e+04   -2.83678e+06    5.27316e+05   -2.30946e+06    4.29081e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97301e+02   -2.12417e+02    3.35049e+01    3.79162e-06

           Step           Time
      243640000   487280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05860e+03    2.26965e+04    1.59410e+04    1.41101e+03   -3.83999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79917e+03    1.49817e+05    4.73680e+05   -2.71793e+04   -3.50122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81229e+04   -2.83571e+06    5.28909e+05   -2.30680e+06    4.29126e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98199e+02   -2.11405e+02   -7.26028e+01    3.75144e-06

           Step           Time
      243645000   487290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14729e+03    2.30548e+04    1.60420e+04    1.40056e+03   -3.95665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96718e+03    1.49413e+05    4.73110e+05   -2.72507e+04   -3.50149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81013e+04   -2.83646e+06    5.29596e+05   -2.30687e+06    4.29180e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98586e+02   -2.12516e+02   -4.51122e-01    4.04542e-06

           Step           Time
      243650000   487300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32595e+03    2.24037e+04    1.60263e+04    1.43253e+03   -3.92576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97646e+03    1.49998e+05    4.75298e+05   -2.72490e+04   -3.50215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79476e+04   -2.83492e+06    5.29520e+05   -2.30540e+06    4.29242e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98543e+02   -2.12489e+02   -1.73242e+01    3.97732e-06

           Step           Time
      243655000   487310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.75888e+03    2.26680e+04    1.59558e+04    1.34076e+03   -3.97483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91417e+03    1.50172e+05    4.77150e+05   -2.72551e+04   -3.50648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79969e+04   -2.83775e+06    5.28684e+05   -2.30907e+06    4.29308e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98072e+02   -2.12584e+02    7.34249e+01    3.80691e-06

           Step           Time
      243660000   487320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00872e+03    2.26085e+04    1.60170e+04    1.38886e+03   -3.94965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95747e+03    1.49879e+05    4.72930e+05   -2.72461e+04   -3.50195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79456e+04   -2.83741e+06    5.28481e+05   -2.30893e+06    4.29380e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97957e+02   -2.12444e+02   -1.62789e+01    3.79491e-06

           Step           Time
      243665000   487330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.89433e+03    2.26625e+04    1.59719e+04    1.32867e+03   -3.80824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93044e+03    1.50151e+05    4.73794e+05   -2.71911e+04   -3.50295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80798e+04   -2.83714e+06    5.26706e+05   -2.31043e+06    4.29442e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96957e+02   -2.11589e+02   -7.58925e+01    3.77160e-06

           Step           Time
      243670000   487340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20733e+03    2.29199e+04    1.61120e+04    1.43472e+03   -3.98947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95572e+03    1.49630e+05    4.74204e+05   -2.71987e+04   -3.50314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79685e+04   -2.83689e+06    5.30029e+05   -2.30686e+06    4.29490e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98830e+02   -2.11707e+02   -2.19415e+01    3.91700e-06

           Step           Time
      243675000   487350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05445e+03    2.25307e+04    1.58924e+04    1.43105e+03   -3.90180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89474e+03    1.49895e+05    4.73520e+05   -2.72106e+04   -3.50396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77091e+04   -2.83914e+06    5.28380e+05   -2.31076e+06    4.29479e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97900e+02   -2.11891e+02   -9.35246e+01    3.77339e-06

           Step           Time
      243680000   487360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07470e+03    2.30371e+04    1.58530e+04    1.37448e+03   -3.86195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96813e+03    1.49634e+05    4.74857e+05   -2.72567e+04   -3.50445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.75820e+04   -2.83819e+06    5.26738e+05   -2.31145e+06    4.29640e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96975e+02   -2.12610e+02    1.55273e+00    3.65848e-06

           Step           Time
      243685000   487370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23308e+03    2.30195e+04    1.62764e+04    1.38954e+03   -3.95578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78041e+03    1.50085e+05    4.73315e+05   -2.72659e+04   -3.50357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.83000e+04   -2.83740e+06    5.26415e+05   -2.31098e+06    4.29672e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96793e+02   -2.12752e+02   -6.92292e+01    4.03679e-06

           Step           Time
      243690000   487380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10221e+03    2.27335e+04    1.58844e+04    1.39851e+03   -3.78960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89381e+03    1.49966e+05    4.74708e+05   -2.72275e+04   -3.50256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77414e+04   -2.83615e+06    5.27833e+05   -2.30832e+06    4.29733e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97592e+02   -2.12154e+02    1.06976e+01    3.87877e-06

           Step           Time
      243695000   487390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29773e+03    2.29448e+04    1.60139e+04    1.32678e+03   -3.98393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89830e+03    1.49836e+05    4.70622e+05   -2.72048e+04   -3.49733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80547e+04   -2.83452e+06    5.28311e+05   -2.30621e+06    4.29769e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97862e+02   -2.11802e+02   -1.57645e+02    3.90595e-06

           Step           Time
      243700000   487400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03288e+03    2.26984e+04    1.59419e+04    1.39151e+03   -3.95214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83378e+03    1.49986e+05    4.76855e+05   -2.72400e+04   -3.50806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80356e+04   -2.83948e+06    5.26023e+05   -2.31345e+06    4.29866e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96572e+02   -2.12349e+02    6.77558e+00    3.87429e-06

           Step           Time
      243705000   487410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98959e+03    2.22975e+04    1.58962e+04    1.21032e+03   -3.88187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95659e+03    1.49531e+05    4.73734e+05   -2.72087e+04   -3.50436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77883e+04   -2.84005e+06    5.29063e+05   -2.31099e+06    4.29830e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98286e+02   -2.11863e+02   -6.05183e+01    3.84098e-06

           Step           Time
      243710000   487420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10676e+03    2.30133e+04    1.60711e+04    1.39773e+03   -4.00975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95584e+03    1.50251e+05    4.75536e+05   -2.72237e+04   -3.50388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79594e+04   -2.83582e+06    5.30439e+05   -2.30538e+06    4.29966e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99061e+02   -2.12095e+02    3.28428e+01    3.80401e-06

           Step           Time
      243715000   487430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20410e+03    2.25603e+04    1.59617e+04    1.37567e+03   -3.81864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91511e+03    1.49755e+05    4.76321e+05   -2.72495e+04   -3.50568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81250e+04   -2.83753e+06    5.28113e+05   -2.30942e+06    4.30019e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97750e+02   -2.12497e+02    3.43482e+01    3.83039e-06

           Step           Time
      243720000   487440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14310e+03    2.24457e+04    1.60451e+04    1.36037e+03   -3.87693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92846e+03    1.50181e+05    4.75668e+05   -2.72642e+04   -3.50522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78563e+04   -2.83773e+06    5.29876e+05   -2.30786e+06    4.30028e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98744e+02   -2.12726e+02    3.91842e+01    3.70309e-06

           Step           Time
      243725000   487450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03766e+03    2.27196e+04    1.59155e+04    1.34534e+03   -3.82432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90339e+03    1.49765e+05    4.75852e+05   -2.72089e+04   -3.50574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77818e+04   -2.83845e+06    5.27713e+05   -2.31074e+06    4.30151e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97524e+02   -2.11865e+02   -5.29076e+01    3.85050e-06

           Step           Time
      243730000   487460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08561e+03    2.29263e+04    1.60005e+04    1.35445e+03   -3.88886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94110e+03    1.49715e+05    4.71039e+05   -2.72169e+04   -3.49790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77934e+04   -2.83515e+06    5.28157e+05   -2.30699e+06    4.30131e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97775e+02   -2.11989e+02   -8.19477e+01    3.83114e-06

           Step           Time
      243735000   487470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.80794e+03    2.25246e+04    1.61134e+04    1.45289e+03   -3.94476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00360e+03    1.49789e+05    4.76777e+05   -2.72604e+04   -3.50580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77980e+04   -2.83774e+06    5.26581e+05   -2.31116e+06    4.30219e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96886e+02   -2.12667e+02    6.57876e+01    3.91015e-06

           Step           Time
      243740000   487480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31566e+03    2.28838e+04    1.58989e+04    1.33698e+03   -3.91144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85842e+03    1.49005e+05    4.75881e+05   -2.72076e+04   -3.50239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82504e+04   -2.83508e+06    5.29373e+05   -2.30571e+06    4.30325e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98461e+02   -2.11845e+02   -2.59774e+01    3.85907e-06

           Step           Time
      243745000   487490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98864e+03    2.27422e+04    1.60228e+04    1.51431e+03   -3.81875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99107e+03    1.49875e+05    4.76105e+05   -2.72290e+04   -3.50696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77684e+04   -2.83900e+06    5.25876e+05   -2.31312e+06    4.30418e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96489e+02   -2.12177e+02   -2.96892e+01    3.77053e-06

           Step           Time
      243750000   487500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39537e+03    2.33210e+04    1.60035e+04    1.38546e+03   -3.84824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89656e+03    1.49302e+05    4.77968e+05   -2.72088e+04   -3.50700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80342e+04   -2.83675e+06    5.29853e+05   -2.30689e+06    4.30498e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98731e+02   -2.11863e+02    2.40826e+01    3.84336e-06

           Step           Time
      243755000   487510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18812e+03    2.30381e+04    1.60349e+04    1.32983e+03   -3.82435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85235e+03    1.49715e+05    4.74498e+05   -2.72541e+04   -3.50190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80982e+04   -2.83523e+06    5.31094e+05   -2.30413e+06    4.30472e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99431e+02   -2.12568e+02    4.49822e+01    3.83815e-06

           Step           Time
      243760000   487520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.92209e+03    2.30155e+04    1.58571e+04    1.35762e+03   -3.93192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96879e+03    1.49284e+05    4.76484e+05   -2.72759e+04   -3.50497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78320e+04   -2.83745e+06    5.28542e+05   -2.30891e+06    4.30523e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97992e+02   -2.12909e+02    5.59872e+01    3.86257e-06

           Step           Time
      243765000   487530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32198e+03    2.28767e+04    1.60084e+04    1.30959e+03   -3.79100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91683e+03    1.49411e+05    4.76443e+05   -2.71969e+04   -3.50202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79548e+04   -2.83376e+06    5.28558e+05   -2.30521e+06    4.30624e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98001e+02   -2.11678e+02    1.28465e+01    3.75376e-06

           Step           Time
      243770000   487540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30319e+03    2.28032e+04    1.59750e+04    1.44661e+03   -3.90363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90008e+03    1.49513e+05    4.76388e+05   -2.72525e+04   -3.50565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78466e+04   -2.83763e+06    5.28552e+05   -2.30908e+06    4.30697e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97998e+02   -2.12544e+02    4.15983e+01    3.78952e-06

           Step           Time
      243775000   487550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42406e+03    2.26590e+04    1.58317e+04    1.46712e+03   -3.79310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81423e+03    1.49418e+05    4.71647e+05   -2.72309e+04   -3.49615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80392e+04   -2.83287e+06    5.29841e+05   -2.30303e+06    4.30673e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98725e+02   -2.12207e+02   -7.59137e+01    3.83160e-06

           Step           Time
      243780000   487560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28937e+03    2.28864e+04    1.58915e+04    1.36733e+03   -3.90510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88917e+03    1.49673e+05    4.74516e+05   -2.72083e+04   -3.50033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80231e+04   -2.83391e+06    5.31238e+05   -2.30267e+06    4.30765e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99512e+02   -2.11856e+02   -9.50773e+00    3.88692e-06

           Step           Time
      243785000   487570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35215e+03    2.26204e+04    1.59197e+04    1.39206e+03   -3.78110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83579e+03    1.49265e+05    4.77370e+05   -2.71843e+04   -3.50406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80850e+04   -2.83519e+06    5.27263e+05   -2.30792e+06    4.30839e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97271e+02   -2.11483e+02   -1.29877e+01    3.82566e-06

           Step           Time
      243790000   487580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.76189e+03    2.29411e+04    1.60070e+04    1.41213e+03   -3.80375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95828e+03    1.49826e+05    4.77894e+05   -2.72687e+04   -3.50917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81128e+04   -2.83933e+06    5.26558e+05   -2.31277e+06    4.30885e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96873e+02   -2.12797e+02    6.64932e+01    3.89773e-06

           Step           Time
      243795000   487590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23927e+03    2.30284e+04    1.59058e+04    1.38789e+03   -3.96078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.77665e+03    1.49297e+05    4.74580e+05   -2.72319e+04   -3.50024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77111e+04   -2.83450e+06    5.28111e+05   -2.30639e+06    4.30900e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97749e+02   -2.12223e+02   -4.16889e+01    3.79054e-06

           Step           Time
      243800000   487600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.85531e+03    2.24843e+04    1.59887e+04    1.42789e+03   -3.92305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94588e+03    1.50512e+05    4.76566e+05   -2.71892e+04   -3.50338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80076e+04   -2.83470e+06    5.27528e+05   -2.30718e+06    4.30970e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97420e+02   -2.11558e+02    5.98270e+01    3.59058e-06

           Step           Time
      243805000   487610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18460e+03    2.30570e+04    1.59881e+04    1.33783e+03   -3.93199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80228e+03    1.49294e+05    4.74010e+05   -2.71701e+04   -3.49970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78963e+04   -2.83424e+06    5.30036e+05   -2.30420e+06    4.30978e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98834e+02   -2.11262e+02   -8.93504e+01    3.68228e-06

           Step           Time
      243810000   487620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.95519e+03    2.28911e+04    1.60039e+04    1.24937e+03   -3.86225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81679e+03    1.49797e+05    4.76447e+05   -2.72457e+04   -3.50401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78673e+04   -2.83609e+06    5.29866e+05   -2.30622e+06    4.31034e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98739e+02   -2.12438e+02    3.17478e+01    3.80763e-06

           Step           Time
      243815000   487630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11820e+03    2.29961e+04    1.60274e+04    1.39840e+03   -3.81627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91141e+03    1.49722e+05    4.73700e+05   -2.71820e+04   -3.49940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79550e+04   -2.83357e+06    5.27739e+05   -2.30583e+06    4.31133e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97539e+02   -2.11447e+02   -2.50764e+01    3.74479e-06

           Step           Time
      243820000   487640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21563e+03    2.28480e+04    1.58691e+04    1.39542e+03   -3.83278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82248e+03    1.49876e+05    4.73605e+05   -2.72326e+04   -3.50241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79164e+04   -2.83692e+06    5.29506e+05   -2.30742e+06    4.31192e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98536e+02   -2.12234e+02   -7.40060e+01    3.81642e-06

           Step           Time
      243825000   487650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13018e+03    2.25840e+04    1.61222e+04    1.37693e+03   -3.84257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93123e+03    1.49099e+05    4.77193e+05   -2.72747e+04   -3.50458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79265e+04   -2.83633e+06    5.28291e+05   -2.30804e+06    4.31257e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97851e+02   -2.12890e+02    1.09028e+02    3.99553e-06

           Step           Time
      243830000   487660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24267e+03    2.30847e+04    1.60541e+04    1.49938e+03   -3.92455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82966e+03    1.49514e+05    4.72436e+05   -2.72130e+04   -3.49914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78821e+04   -2.83473e+06    5.26452e+05   -2.30828e+06    4.31380e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96813e+02   -2.11928e+02   -8.63795e+01    3.86169e-06

           Step           Time
      243835000   487670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14594e+03    2.28589e+04    1.58957e+04    1.42074e+03   -3.95490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81754e+03    1.49766e+05    4.73822e+05   -2.72340e+04   -3.50089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78306e+04   -2.83552e+06    5.27980e+05   -2.30755e+06    4.31366e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97675e+02   -2.12256e+02   -3.19760e+01    3.97443e-06

           Step           Time
      243840000   487680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09601e+03    2.27394e+04    1.60298e+04    1.40284e+03   -3.87569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90634e+03    1.49602e+05    4.78079e+05   -2.72459e+04   -3.50482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79733e+04   -2.83512e+06    5.27871e+05   -2.30724e+06    4.31500e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97614e+02   -2.12441e+02    1.07379e+02    3.65254e-06

Writing checkpoint, step 243844900 at Mon Aug 25 16:52:56 2025


           Step           Time
      243845000   487690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13612e+03    2.26635e+04    1.61433e+04    1.41550e+03   -3.99996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90092e+03    1.49939e+05    4.74542e+05   -2.72174e+04   -3.50359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81016e+04   -2.83696e+06    5.30290e+05   -2.30667e+06    4.31520e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98977e+02   -2.11997e+02   -1.38482e+01    3.90209e-06

           Step           Time
      243850000   487700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18543e+03    2.26801e+04    1.60475e+04    1.36986e+03   -3.94199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92863e+03    1.49602e+05    4.76495e+05   -2.72755e+04   -3.50779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77569e+04   -2.83995e+06    5.30858e+05   -2.30909e+06    4.31572e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99298e+02   -2.12902e+02   -4.74886e+00    3.86200e-06

           Step           Time
      243855000   487710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04637e+03    2.30887e+04    1.60080e+04    1.37349e+03   -3.90558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84474e+03    1.49480e+05    4.74825e+05   -2.72176e+04   -3.50034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79860e+04   -2.83381e+06    5.29925e+05   -2.30388e+06    4.31632e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98772e+02   -2.12001e+02    3.01767e+01    3.78706e-06

           Step           Time
      243860000   487720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96133e+03    2.25415e+04    1.59290e+04    1.37181e+03   -3.86357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79950e+03    1.50113e+05    4.74334e+05   -2.71972e+04   -3.50110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80321e+04   -2.83508e+06    5.28694e+05   -2.30639e+06    4.31662e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98078e+02   -2.11684e+02   -1.74615e+01    3.68195e-06

           Step           Time
      243865000   487730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.85856e+03    2.29546e+04    1.59601e+04    1.37662e+03   -3.92172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87631e+03    1.49717e+05    4.76513e+05   -2.71952e+04   -3.50313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79144e+04   -2.83508e+06    5.28437e+05   -2.30664e+06    4.31750e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97933e+02   -2.11652e+02    2.83658e+01    3.76458e-06

           Step           Time
      243870000   487740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19744e+03    2.31520e+04    1.59297e+04    1.23854e+03   -3.98382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90033e+03    1.49099e+05    4.75895e+05   -2.72396e+04   -3.50082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80337e+04   -2.83359e+06    5.30840e+05   -2.30275e+06    4.31742e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99287e+02   -2.12343e+02    7.48193e+01    3.83679e-06

           Step           Time
      243875000   487750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20725e+03    2.30964e+04    1.59818e+04    1.43183e+03   -3.84434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90336e+03    1.49021e+05    4.74429e+05   -2.72465e+04   -3.50123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79009e+04   -2.83535e+06    5.30360e+05   -2.30499e+06    4.31835e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99017e+02   -2.12450e+02    1.60663e+01    3.81957e-06

           Step           Time
      243880000   487760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20253e+03    2.27254e+04    1.60114e+04    1.40311e+03   -3.88698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88837e+03    1.49275e+05    4.71956e+05   -2.72352e+04   -3.49756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80232e+04   -2.83420e+06    5.30097e+05   -2.30411e+06    4.31839e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98868e+02   -2.12275e+02   -3.60841e+01    3.79737e-06

           Step           Time
      243885000   487770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28763e+03    2.31256e+04    1.61006e+04    1.32598e+03   -3.85893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81836e+03    1.49235e+05    4.72251e+05   -2.71548e+04   -3.49736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80616e+04   -2.83317e+06    5.27833e+05   -2.30533e+06    4.31980e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97592e+02   -2.11024e+02   -1.10845e+02    3.82143e-06

           Step           Time
      243890000   487780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15679e+03    2.32068e+04    1.60339e+04    1.30023e+03   -3.81105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83250e+03    1.49453e+05    4.75840e+05   -2.72290e+04   -3.50226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79621e+04   -2.83452e+06    5.28630e+05   -2.30589e+06    4.32053e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98041e+02   -2.12177e+02    2.79132e+01    3.83088e-06

           Step           Time
      243895000   487790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.91829e+03    2.26485e+04    1.58266e+04    1.39132e+03   -3.84804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90401e+03    1.49974e+05    4.73956e+05   -2.72308e+04   -3.50043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.83708e+04   -2.83452e+06    5.29311e+05   -2.30520e+06    4.32047e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98425e+02   -2.12206e+02   -8.15916e+00    3.78750e-06

           Step           Time
      243900000   487800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12927e+03    2.30790e+04    1.59296e+04    1.36329e+03   -3.79551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87854e+03    1.49991e+05    4.75706e+05   -2.72351e+04   -3.50155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77934e+04   -2.83371e+06    5.25399e+05   -2.30831e+06    4.32182e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96220e+02   -2.12272e+02    9.40014e+00    3.72290e-06

           Step           Time
      243905000   487810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29417e+03    2.28904e+04    1.60157e+04    1.40531e+03   -3.86047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.69361e+03    1.49572e+05    4.75063e+05   -2.72513e+04   -3.50319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81757e+04   -2.83619e+06    5.28462e+05   -2.30773e+06    4.32175e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97947e+02   -2.12525e+02   -5.70121e+01    3.78414e-06

           Step           Time
      243910000   487820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21473e+03    2.24504e+04    1.58998e+04    1.29410e+03   -3.87311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80738e+03    1.50139e+05    4.75717e+05   -2.72203e+04   -3.50366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81016e+04   -2.83613e+06    5.28030e+05   -2.30810e+06    4.32170e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97703e+02   -2.12042e+02   -5.60476e+01    3.77814e-06

           Step           Time
      243915000   487830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14244e+03    2.26716e+04    1.59308e+04    1.39213e+03   -3.86873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86464e+03    1.49854e+05    4.73926e+05   -2.72686e+04   -3.50146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80574e+04   -2.83575e+06    5.28086e+05   -2.30767e+06    4.32270e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97735e+02   -2.12794e+02   -2.40590e+01    3.96082e-06

           Step           Time
      243920000   487840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00854e+03    2.23098e+04    1.60877e+04    1.43134e+03   -3.87091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85587e+03    1.50019e+05    4.76866e+05   -2.72425e+04   -3.50852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80237e+04   -2.84003e+06    5.27319e+05   -2.31271e+06    4.32309e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97302e+02   -2.12388e+02    3.38101e+00    3.84122e-06

           Step           Time
      243925000   487850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27479e+03    2.28427e+04    1.58608e+04    1.37008e+03   -3.83763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84643e+03    1.49727e+05    4.72584e+05   -2.72163e+04   -3.50336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78080e+04   -2.83910e+06    5.29904e+05   -2.30920e+06    4.32383e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98760e+02   -2.11979e+02   -1.24089e+02    3.87415e-06

           Step           Time
      243930000   487860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13881e+03    2.29215e+04    1.59876e+04    1.38871e+03   -3.86714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89098e+03    1.49776e+05    4.73701e+05   -2.72202e+04   -3.49977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80420e+04   -2.83401e+06    5.27395e+05   -2.30661e+06    4.32460e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97345e+02   -2.12040e+02   -1.14647e+01    3.92067e-06

           Step           Time
      243935000   487870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07577e+03    2.29695e+04    1.59578e+04    1.32671e+03   -3.91474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01032e+03    1.49621e+05    4.75725e+05   -2.72923e+04   -3.50483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80574e+04   -2.83730e+06    5.30266e+05   -2.30703e+06    4.32496e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98964e+02   -2.13164e+02    6.09972e+01    3.79466e-06

           Step           Time
      243940000   487880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.75584e+03    2.25736e+04    1.60350e+04    1.47354e+03   -4.02420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01075e+03    1.50386e+05    4.76295e+05   -2.72618e+04   -3.50552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78916e+04   -2.83739e+06    5.28027e+05   -2.30936e+06    4.32557e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97702e+02   -2.12688e+02    4.08515e+01    3.74530e-06

           Step           Time
      243945000   487890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32790e+03    2.31466e+04    1.60536e+04    1.42989e+03   -3.80804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85826e+03    1.49391e+05    4.77345e+05   -2.71891e+04   -3.50407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80600e+04   -2.83445e+06    5.29809e+05   -2.30464e+06    4.32643e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98706e+02   -2.11556e+02    3.49220e+01    3.70287e-06

           Step           Time
      243950000   487900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14017e+03    2.25088e+04    1.59721e+04    1.36148e+03   -3.87989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85014e+03    1.50433e+05    4.78982e+05   -2.72425e+04   -3.50983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79988e+04   -2.83871e+06    5.28867e+05   -2.30984e+06    4.32684e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98175e+02   -2.12388e+02    4.66495e+01    3.77367e-06

           Step           Time
      243955000   487910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44283e+03    2.28114e+04    1.57901e+04    1.25123e+03   -3.95128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05254e+03    1.50271e+05    4.78486e+05   -2.72266e+04   -3.50435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80416e+04   -2.83338e+06    5.28732e+05   -2.30465e+06    4.32768e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98099e+02   -2.12141e+02    9.31648e+01    3.73785e-06

           Step           Time
      243960000   487920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07786e+03    2.26664e+04    1.60084e+04    1.45476e+03   -3.95634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92538e+03    1.50324e+05    4.74567e+05   -2.72667e+04   -3.50103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80406e+04   -2.83419e+06    5.27378e+05   -2.30681e+06    4.32772e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97335e+02   -2.12766e+02    2.64651e+01    3.75210e-06

           Step           Time
      243965000   487930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20773e+03    2.28542e+04    1.59441e+04    1.34480e+03   -4.04068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87823e+03    1.49964e+05    4.78301e+05   -2.72207e+04   -3.50807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78899e+04   -2.83795e+06    5.28470e+05   -2.30948e+06    4.32841e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97952e+02   -2.12049e+02    7.96662e+01    3.84528e-06

           Step           Time
      243970000   487940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11389e+03    2.26497e+04    1.59688e+04    1.34286e+03   -3.94139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98177e+03    1.49609e+05    4.76199e+05   -2.72269e+04   -3.50269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81962e+04   -2.83480e+06    5.28564e+05   -2.30624e+06    4.32866e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98004e+02   -2.12145e+02    6.06214e+01    3.80223e-06

           Step           Time
      243975000   487950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42962e+03    2.28687e+04    1.58273e+04    1.32755e+03   -3.95604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87099e+03    1.49200e+05    4.75102e+05   -2.71917e+04   -3.50397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80118e+04   -2.83748e+06    5.28108e+05   -2.30938e+06    4.32945e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97747e+02   -2.11598e+02   -6.01743e+01    3.74116e-06

           Step           Time
      243980000   487960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.91459e+03    2.25658e+04    1.60722e+04    1.35458e+03   -3.97356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93455e+03    1.49219e+05    4.76734e+05   -2.72464e+04   -3.50541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78190e+04   -2.83802e+06    5.25968e+05   -2.31205e+06    4.32985e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96541e+02   -2.12449e+02    7.42615e+01    3.88524e-06

           Step           Time
      243985000   487970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02745e+03    2.31116e+04    1.59669e+04    1.44211e+03   -3.91531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89912e+03    1.49628e+05    4.75741e+05   -2.72605e+04   -3.50283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81677e+04   -2.83502e+06    5.27656e+05   -2.30737e+06    4.33062e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97492e+02   -2.12668e+02    3.11332e+01    3.77976e-06

           Step           Time
      243990000   487980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16279e+03    2.25416e+04    1.60338e+04    1.44107e+03   -3.79725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92315e+03    1.49434e+05    4.75853e+05   -2.72122e+04   -3.50496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78981e+04   -2.83769e+06    5.27149e+05   -2.31054e+06    4.33131e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97207e+02   -2.11916e+02   -3.86745e+01    3.85095e-06

           Step           Time
      243995000   487990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00394e+03    2.26699e+04    1.59890e+04    1.32039e+03   -3.81708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98960e+03    1.49743e+05    4.74845e+05   -2.72279e+04   -3.50377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81652e+04   -2.83709e+06    5.28255e+05   -2.30883e+06    4.33202e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97830e+02   -2.12160e+02    4.38239e+01    3.90839e-06

           Step           Time
      244000000   488000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.90965e+03    2.27823e+04    1.60158e+04    1.34460e+03   -3.95301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88467e+03    1.49705e+05    4.76332e+05   -2.72088e+04   -3.50396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79365e+04   -2.83622e+06    5.28731e+05   -2.30748e+06    4.33208e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98099e+02   -2.11864e+02    1.67898e+01    3.83495e-06

           Step           Time
      244005000   488010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22814e+03    2.29398e+04    1.59677e+04    1.30890e+03   -3.87894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87892e+03    1.49601e+05    4.74789e+05   -2.72063e+04   -3.50255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78951e+04   -2.83603e+06    5.29737e+05   -2.30629e+06    4.33294e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98666e+02   -2.11824e+02   -2.48177e+01    3.77289e-06

           Step           Time
      244010000   488020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32077e+03    2.32027e+04    1.60537e+04    1.30898e+03   -3.92002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87881e+03    1.48987e+05    4.76954e+05   -2.72528e+04   -3.50069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81201e+04   -2.83203e+06    5.31144e+05   -2.30089e+06    4.33341e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99459e+02   -2.12548e+02    7.90921e+01    3.86063e-06

           Step           Time
      244015000   488030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02958e+03    2.26498e+04    1.59917e+04    1.36942e+03   -3.76205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03501e+03    1.49133e+05    4.76455e+05   -2.72649e+04   -3.50612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78575e+04   -2.83862e+06    5.31082e+05   -2.30754e+06    4.33396e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99424e+02   -2.12737e+02    4.49823e+01    3.88381e-06

           Step           Time
      244020000   488040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07372e+03    2.29398e+04    1.58344e+04    1.26212e+03   -3.93609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89446e+03    1.49275e+05    4.75828e+05   -2.71926e+04   -3.50133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80340e+04   -2.83431e+06    5.27727e+05   -2.30659e+06    4.33456e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97532e+02   -2.11611e+02   -6.81854e+00    3.66751e-06

           Step           Time
      244025000   488050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18809e+03    2.28001e+04    1.60518e+04    1.41128e+03   -3.95028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90611e+03    1.49222e+05    4.72901e+05   -2.72402e+04   -3.50094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.83418e+04   -2.83631e+06    5.29388e+05   -2.30692e+06    4.33476e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98469e+02   -2.12352e+02   -2.33903e+01    3.78812e-06

           Step           Time
      244030000   488060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15391e+03    2.28693e+04    1.60578e+04    1.40232e+03   -3.94975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95297e+03    1.49011e+05    4.79977e+05   -2.72690e+04   -3.51191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78405e+04   -2.84086e+06    5.27800e+05   -2.31306e+06    4.33567e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97574e+02   -2.12801e+02    6.79502e+01    3.77575e-06

           Step           Time
      244035000   488070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98260e+03    2.28268e+04    1.59593e+04    1.34551e+03   -3.91195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90307e+03    1.49575e+05    4.74200e+05   -2.71921e+04   -3.49995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80335e+04   -2.83423e+06    5.27518e+05   -2.30671e+06    4.33587e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97415e+02   -2.11603e+02   -5.04485e+01    3.78872e-06

           Step           Time
      244040000   488080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.85034e+03    2.29893e+04    1.58811e+04    1.41974e+03   -3.93856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85879e+03    1.48806e+05    4.75700e+05   -2.72209e+04   -3.50204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81880e+04   -2.83550e+06    5.28929e+05   -2.30657e+06    4.33566e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98210e+02   -2.12052e+02    4.11653e+01    3.91899e-06

           Step           Time
      244045000   488090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44390e+03    2.26947e+04    1.60097e+04    1.41473e+03   -3.91515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83314e+03    1.49298e+05    4.74236e+05   -2.72401e+04   -3.49908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79601e+04   -2.83334e+06    5.29424e+05   -2.30392e+06    4.33648e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98489e+02   -2.12350e+02   -4.68309e+00    3.83755e-06

           Step           Time
      244050000   488100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16281e+03    2.29343e+04    1.60875e+04    1.37492e+03   -3.94111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80812e+03    1.49309e+05    4.72416e+05   -2.72054e+04   -3.49651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81889e+04   -2.83238e+06    5.30391e+05   -2.30198e+06    4.33681e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99035e+02   -2.11811e+02   -6.22301e+01    3.91464e-06

           Step           Time
      244055000   488110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11733e+03    2.27623e+04    1.60874e+04    1.34195e+03   -3.85141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13322e+03    1.48821e+05    4.73677e+05   -2.71846e+04   -3.49675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79980e+04   -2.83185e+06    5.30552e+05   -2.30130e+06    4.33727e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99125e+02   -2.11487e+02    2.81877e+01    3.91232e-06

           Step           Time
      244060000   488120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25674e+03    2.26187e+04    1.60373e+04    1.45369e+03   -3.91095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88386e+03    1.49148e+05    4.75781e+05   -2.72742e+04   -3.50159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77886e+04   -2.83481e+06    5.28254e+05   -2.30655e+06    4.33810e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97829e+02   -2.12882e+02    5.69191e+01    3.78484e-06

           Step           Time
      244065000   488130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28485e+03    2.28186e+04    1.60443e+04    1.36383e+03   -3.94842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87296e+03    1.49244e+05    4.75257e+05   -2.72044e+04   -3.49975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79654e+04   -2.83305e+06    5.28333e+05   -2.30472e+06    4.33834e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97874e+02   -2.11795e+02   -1.05338e+01    3.82608e-06

           Step           Time
      244070000   488140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10531e+03    2.28716e+04    1.57717e+04    1.36282e+03   -3.89755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97054e+03    1.49293e+05    4.74377e+05   -2.72236e+04   -3.50233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81337e+04   -2.83657e+06    5.26005e+05   -2.31056e+06    4.33919e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96562e+02   -2.12094e+02   -2.03157e+01    3.91908e-06

           Step           Time
      244075000   488150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16451e+03    2.27561e+04    1.60942e+04    1.29671e+03   -3.86546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87887e+03    1.48964e+05    4.76231e+05   -2.72589e+04   -3.50499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81029e+04   -2.83763e+06    5.30075e+05   -2.30755e+06    4.33891e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98856e+02   -2.12644e+02    1.39651e+01    3.91553e-06

           Step           Time
      244080000   488160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12857e+03    2.28610e+04    1.59341e+04    1.34572e+03   -3.87919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02800e+03    1.49612e+05    4.75968e+05   -2.72222e+04   -3.50420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79576e+04   -2.83646e+06    5.28871e+05   -2.30759e+06    4.33985e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98178e+02   -2.12072e+02    2.05558e+01    3.82162e-06

           Step           Time
      244085000   488170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08439e+03    2.27736e+04    1.59171e+04    1.37421e+03   -3.86254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00049e+03    1.49314e+05    4.78166e+05   -2.71667e+04   -3.50528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80747e+04   -2.83561e+06    5.29237e+05   -2.30637e+06    4.34050e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98384e+02   -2.11209e+02    5.24708e+01    3.71008e-06

           Step           Time
      244090000   488180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.93759e+03    2.26826e+04    1.60781e+04    1.30706e+03   -3.89417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98703e+03    1.48682e+05    4.73544e+05   -2.71918e+04   -3.50001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78788e+04   -2.83600e+06    5.26405e+05   -2.30959e+06    4.34058e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96787e+02   -2.11599e+02   -2.98280e+01    3.83968e-06

           Step           Time
      244095000   488190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31761e+03    2.31893e+04    1.58900e+04    1.33640e+03   -3.90963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87197e+03    1.48907e+05    4.73817e+05   -2.72295e+04   -3.49995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79062e+04   -2.83486e+06    5.28322e+05   -2.30653e+06    4.34151e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97868e+02   -2.12186e+02   -2.05924e+01    3.68290e-06

           Step           Time
      244100000   488200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38804e+03    2.27483e+04    1.58563e+04    1.40799e+03   -3.87156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97562e+03    1.48968e+05    4.77300e+05   -2.72624e+04   -3.50387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79830e+04   -2.83538e+06    5.29724e+05   -2.30565e+06    4.34191e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98659e+02   -2.12699e+02    9.96052e+01    3.79328e-06

           Step           Time
      244105000   488210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.49680e+03    2.28341e+04    1.60219e+04    1.41362e+03   -3.93027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81997e+03    1.48944e+05    4.73021e+05   -2.72261e+04   -3.50020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79429e+04   -2.83586e+06    5.29615e+05   -2.30625e+06    4.34228e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98597e+02   -2.12132e+02   -9.68877e+01    3.84146e-06

           Step           Time
      244110000   488220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47497e+03    2.27637e+04    1.59228e+04    1.29455e+03   -4.01143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98057e+03    1.49294e+05    4.75569e+05   -2.71959e+04   -3.50130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79416e+04   -2.83427e+06    5.28922e+05   -2.30534e+06    4.34275e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98206e+02   -2.11662e+02    4.09273e+00    3.91251e-06

           Step           Time
      244115000   488230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29190e+03    2.29840e+04    1.60555e+04    1.38803e+03   -3.92213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88132e+03    1.49021e+05    4.74162e+05   -2.71969e+04   -3.49803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81147e+04   -2.83225e+06    5.28081e+05   -2.30417e+06    4.34350e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97732e+02   -2.11678e+02   -8.73374e+00    3.85922e-06

           Step           Time
      244120000   488240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28895e+03    2.27625e+04    1.60475e+04    1.36598e+03   -3.93680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02603e+03    1.49052e+05    4.75469e+05   -2.72404e+04   -3.50304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80397e+04   -2.83616e+06    5.30059e+05   -2.30610e+06    4.34394e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98847e+02   -2.12355e+02    3.10824e+01    3.77033e-06

           Step           Time
      244125000   488250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22244e+03    2.27054e+04    1.57661e+04    1.32891e+03   -3.84118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89559e+03    1.49002e+05    4.75636e+05   -2.72207e+04   -3.50414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78690e+04   -2.83778e+06    5.28512e+05   -2.30927e+06    4.34438e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97975e+02   -2.12049e+02   -2.98550e+01    3.76132e-06

           Step           Time
      244130000   488260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.94199e+03    2.29992e+04    1.59695e+04    1.47668e+03   -3.89702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98547e+03    1.48893e+05    4.73243e+05   -2.72291e+04   -3.50212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81221e+04   -2.83762e+06    5.28725e+05   -2.30890e+06    4.34507e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98095e+02   -2.12180e+02   -7.60321e+01    3.90047e-06

           Step           Time
      244135000   488270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04237e+03    2.28529e+04    1.57647e+04    1.26898e+03   -3.90330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85671e+03    1.48967e+05    4.74805e+05   -2.71819e+04   -3.50337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81396e+04   -2.83776e+06    5.27955e+05   -2.30980e+06    4.34564e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97661e+02   -2.11444e+02   -1.00900e+02    3.92043e-06

           Step           Time
      244140000   488280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15279e+03    2.30357e+04    1.61453e+04    1.37376e+03   -3.93511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95038e+03    1.49034e+05    4.73711e+05   -2.72138e+04   -3.50036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.83016e+04   -2.83481e+06    5.28512e+05   -2.30630e+06    4.34597e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97975e+02   -2.11941e+02   -3.71228e+01    3.95397e-06

           Step           Time
      244145000   488290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.59303e+03    2.27969e+04    1.60035e+04    1.37600e+03   -3.80444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90002e+03    1.49114e+05    4.73630e+05   -2.71607e+04   -3.49625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81263e+04   -2.83067e+06    5.29870e+05   -2.30080e+06    4.34670e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98741e+02   -2.11116e+02   -3.77322e+01    3.86298e-06

           Step           Time
      244150000   488300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.82895e+03    2.22800e+04    1.60808e+04    1.42628e+03   -3.85233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04337e+03    1.49423e+05    4.72788e+05   -2.72756e+04   -3.50041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80857e+04   -2.83658e+06    5.28870e+05   -2.30771e+06    4.34664e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98177e+02   -2.12904e+02   -8.52909e+00    3.82540e-06

           Step           Time
      244155000   488310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07347e+03    2.25929e+04    1.61263e+04    1.31522e+03   -3.90534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99336e+03    1.49544e+05    4.76162e+05   -2.73181e+04   -3.50703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77401e+04   -2.83971e+06    5.28947e+05   -2.31076e+06    4.34821e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98220e+02   -2.13566e+02    2.99040e+01    3.87997e-06

           Step           Time
      244160000   488320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01762e+03    2.28413e+04    1.58894e+04    1.43157e+03   -3.86937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86550e+03    1.49602e+05    4.75141e+05   -2.72474e+04   -3.50419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80020e+04   -2.83752e+06    5.30160e+05   -2.30736e+06    4.34801e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98904e+02   -2.12465e+02    2.82402e+01    3.76911e-06

           Step           Time
      244165000   488330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02731e+03    2.31633e+04    1.61601e+04    1.41650e+03   -3.96510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07953e+03    1.49315e+05    4.79044e+05   -2.72469e+04   -3.50719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80432e+04   -2.83616e+06    5.30232e+05   -2.30592e+06    4.34937e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98945e+02   -2.12456e+02    1.34288e+02    3.70987e-06

           Step           Time
      244170000   488340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22556e+03    2.31610e+04    1.60857e+04    1.36311e+03   -3.97613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.77874e+03    1.48738e+05    4.72553e+05   -2.72329e+04   -3.49884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79956e+04   -2.83515e+06    5.30098e+05   -2.30505e+06    4.34919e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98869e+02   -2.12239e+02   -1.07442e+02    3.88553e-06

           Step           Time
      244175000   488350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23483e+03    2.26011e+04    1.58990e+04    1.43353e+03   -3.92070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96073e+03    1.49633e+05    4.77124e+05   -2.72442e+04   -3.50314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77982e+04   -2.83462e+06    5.29352e+05   -2.30527e+06    4.34956e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98448e+02   -2.12415e+02    5.98330e+01    3.95471e-06

           Step           Time
      244180000   488360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07667e+03    2.28909e+04    1.59043e+04    1.39102e+03   -3.89537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86115e+03    1.48991e+05    4.78394e+05   -2.72252e+04   -3.50592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79244e+04   -2.83661e+06    5.29799e+05   -2.30681e+06    4.35026e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98701e+02   -2.12119e+02    6.43891e+01    3.95153e-06

           Step           Time
      244185000   488370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19596e+03    2.29117e+04    1.60702e+04    1.33786e+03   -3.92664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84456e+03    1.49321e+05    4.74374e+05   -2.72077e+04   -3.49963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79953e+04   -2.83371e+06    5.29597e+05   -2.30411e+06    4.35093e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98587e+02   -2.11847e+02   -2.88151e+01    3.86033e-06

           Step           Time
      244190000   488380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17565e+03    2.24497e+04    1.61052e+04    1.41257e+03   -3.80079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86453e+03    1.49689e+05    4.75691e+05   -2.71911e+04   -3.50266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79964e+04   -2.83526e+06    5.29050e+05   -2.30621e+06    4.35118e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98279e+02   -2.11589e+02    2.08928e+01    3.91312e-06

           Step           Time
      244195000   488390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16840e+03    2.30888e+04    1.59970e+04    1.37331e+03   -3.92286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86648e+03    1.49092e+05    4.72446e+05   -2.71977e+04   -3.49697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81721e+04   -2.83288e+06    5.30888e+05   -2.30200e+06    4.35197e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99314e+02   -2.11692e+02   -4.18728e+01    3.96346e-06

           Step           Time
      244200000   488400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21018e+03    2.30104e+04    1.58513e+04    1.33152e+03   -3.83962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86950e+03    1.49698e+05    4.75091e+05   -2.71953e+04   -3.50273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81777e+04   -2.83552e+06    5.29955e+05   -2.30557e+06    4.35273e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98789e+02   -2.11654e+02   -4.84244e+01    3.89114e-06

           Step           Time
      244205000   488410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25253e+03    2.25791e+04    1.58520e+04    1.37763e+03   -3.88674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83594e+03    1.49446e+05    4.74891e+05   -2.72199e+04   -3.50263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79333e+04   -2.83657e+06    5.27610e+05   -2.30896e+06    4.35343e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97466e+02   -2.12036e+02   -2.65848e+01    3.79421e-06

           Step           Time
      244210000   488420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33378e+03    2.27873e+04    1.58906e+04    1.32505e+03   -3.93391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04006e+03    1.49456e+05    4.76674e+05   -2.72134e+04   -3.50474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80116e+04   -2.83637e+06    5.29022e+05   -2.30735e+06    4.35394e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98263e+02   -2.11935e+02    1.52159e+01    3.83942e-06

Writing checkpoint, step 244212300 at Mon Aug 25 17:07:56 2025


           Step           Time
      244215000   488430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19960e+03    2.31329e+04    1.60015e+04    1.40619e+03   -3.84720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00428e+03    1.49462e+05    4.72945e+05   -2.71805e+04   -3.49866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80970e+04   -2.83344e+06    5.30588e+05   -2.30285e+06    4.35406e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99146e+02   -2.11423e+02   -4.50016e+01    3.98413e-06

           Step           Time
      244220000   488440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15566e+03    2.26557e+04    1.60526e+04    1.37101e+03   -3.87402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88970e+03    1.49475e+05    4.75979e+05   -2.72364e+04   -3.50514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78773e+04   -2.83779e+06    5.27645e+05   -2.31015e+06    4.35450e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97486e+02   -2.12294e+02   -1.15117e+01    3.82963e-06

           Step           Time
      244225000   488450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.92892e+03    2.26724e+04    1.59729e+04    1.30430e+03   -3.77862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99492e+03    1.49512e+05    4.78124e+05   -2.71944e+04   -3.50738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80029e+04   -2.83784e+06    5.28273e+05   -2.30957e+06    4.35527e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97840e+02   -2.11639e+02    1.02688e+02    3.89200e-06

           Step           Time
      244230000   488460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05277e+03    2.24414e+04    1.59044e+04    1.38715e+03   -3.90218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80478e+03    1.49183e+05    4.78229e+05   -2.72456e+04   -3.50880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79025e+04   -2.84005e+06    5.27969e+05   -2.31208e+06    4.35579e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97669e+02   -2.12436e+02    4.81184e+01    3.79475e-06

           Step           Time
      244235000   488470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27939e+03    2.27869e+04    1.59189e+04    1.29399e+03   -3.92885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97163e+03    1.49178e+05    4.76306e+05   -2.72306e+04   -3.50164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81669e+04   -2.83389e+06    5.28601e+05   -2.30529e+06    4.35670e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98025e+02   -2.12202e+02    6.16485e+01    3.95800e-06

           Step           Time
      244240000   488480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29055e+03    2.22598e+04    1.60878e+04    1.40283e+03   -3.85210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92628e+03    1.48698e+05    4.73721e+05   -2.72550e+04   -3.49923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78388e+04   -2.83511e+06    5.28185e+05   -2.30693e+06    4.35702e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97791e+02   -2.12583e+02    2.33601e+01    3.81727e-06

           Step           Time
      244245000   488490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00113e+03    2.30216e+04    1.59217e+04    1.36435e+03   -3.85275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88987e+03    1.49313e+05    4.75371e+05   -2.72433e+04   -3.50223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79235e+04   -2.83552e+06    5.29564e+05   -2.30596e+06    4.35809e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98568e+02   -2.12400e+02    2.30418e+01    3.88568e-06

           Step           Time
      244250000   488500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15059e+03    2.24404e+04    1.61649e+04    1.37135e+03   -3.87226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98863e+03    1.50018e+05    4.71920e+05   -2.72033e+04   -3.49533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81322e+04   -2.83122e+06    5.29104e+05   -2.30212e+06    4.35808e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98309e+02   -2.11778e+02   -2.10750e+01    3.91871e-06

           Step           Time
      244255000   488510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22566e+03    2.28484e+04    1.61086e+04    1.35571e+03   -3.90391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03874e+03    1.49563e+05    4.77926e+05   -2.72377e+04   -3.50295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80688e+04   -2.83296e+06    5.28223e+05   -2.30473e+06    4.35898e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97812e+02   -2.12313e+02    1.38699e+02    3.76298e-06

           Step           Time
      244260000   488520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06539e+03    2.34035e+04    1.61774e+04    1.41188e+03   -3.90785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09586e+03    1.49578e+05    4.75900e+05   -2.72176e+04   -3.50019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80898e+04   -2.83160e+06    5.27928e+05   -2.30367e+06    4.35990e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97646e+02   -2.12001e+02    1.05569e+02    3.77840e-06

           Step           Time
      244265000   488530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23104e+03    2.27262e+04    1.60755e+04    1.41293e+03   -4.06699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97437e+03    1.49377e+05    4.74387e+05   -2.71874e+04   -3.50070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81580e+04   -2.83461e+06    5.29958e+05   -2.30466e+06    4.35951e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98790e+02   -2.11531e+02   -4.60411e+00    3.91356e-06

           Step           Time
      244270000   488540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11845e+03    2.27965e+04    1.59461e+04    1.41482e+03   -3.85812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85622e+03    1.49314e+05    4.78903e+05   -2.72184e+04   -3.50563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.83109e+04   -2.83504e+06    5.29756e+05   -2.30529e+06    4.36073e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98677e+02   -2.12012e+02    1.11391e+02    3.85691e-06

           Step           Time
      244275000   488550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99762e+03    2.28668e+04    1.61078e+04    1.35814e+03   -3.86225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06253e+03    1.49328e+05    4.72490e+05   -2.71875e+04   -3.49873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81621e+04   -2.83441e+06    5.29684e+05   -2.30472e+06    4.36147e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98636e+02   -2.11532e+02   -4.81184e+01    3.83343e-06

           Step           Time
      244280000   488560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35022e+03    2.29211e+04    1.61875e+04    1.31714e+03   -3.98703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83382e+03    1.49256e+05    4.75746e+05   -2.72343e+04   -3.50547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80622e+04   -2.83802e+06    5.28277e+05   -2.30974e+06    4.36223e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97843e+02   -2.12260e+02   -5.02487e+01    3.80318e-06

           Step           Time
      244285000   488570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04817e+03    2.27326e+04    1.59412e+04    1.45432e+03   -3.92078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96655e+03    1.49437e+05    4.76598e+05   -2.72457e+04   -3.50373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79818e+04   -2.83574e+06    5.26653e+05   -2.30909e+06    4.36286e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96927e+02   -2.12438e+02    7.23233e+01    3.87007e-06

           Step           Time
      244290000   488580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02690e+03    2.28545e+04    1.58903e+04    1.30344e+03   -3.88319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83046e+03    1.49299e+05    4.75776e+05   -2.72212e+04   -3.50175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81737e+04   -2.83470e+06    5.30119e+05   -2.30458e+06    4.36340e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98881e+02   -2.12056e+02    2.47527e+01    3.94653e-06

           Step           Time
      244295000   488590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26098e+03    2.26952e+04    1.60896e+04    1.38069e+03   -3.96087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93309e+03    1.49697e+05    4.75189e+05   -2.72287e+04   -3.50295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80778e+04   -2.83581e+06    5.28737e+05   -2.30708e+06    4.36385e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98102e+02   -2.12173e+02    1.87766e+01    3.92253e-06

           Step           Time
      244300000   488600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21594e+03    2.29928e+04    1.59798e+04    1.26523e+03   -3.91153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92749e+03    1.49781e+05    4.73675e+05   -2.72303e+04   -3.50215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81702e+04   -2.83629e+06    5.29697e+05   -2.30659e+06    4.36449e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98643e+02   -2.12198e+02   -4.05607e+00    3.80813e-06

           Step           Time
      244305000   488610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12398e+03    2.28799e+04    1.59839e+04    1.34958e+03   -3.86391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82345e+03    1.49196e+05    4.77933e+05   -2.71898e+04   -3.50432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79051e+04   -2.83518e+06    5.28176e+05   -2.30700e+06    4.36498e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97786e+02   -2.11568e+02    7.26394e+01    3.92137e-06

           Step           Time
      244310000   488620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22648e+03    2.23560e+04    1.61124e+04    1.29621e+03   -3.80960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96800e+03    1.49566e+05    4.72593e+05   -2.72242e+04   -3.49750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79425e+04   -2.83348e+06    5.27080e+05   -2.30640e+06    4.36530e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97168e+02   -2.12104e+02   -1.05389e+02    3.79376e-06

           Step           Time
      244315000   488630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96654e+03    2.24832e+04    1.59739e+04    1.42810e+03   -3.95269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04694e+03    1.49615e+05    4.73562e+05   -2.72410e+04   -3.50176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80073e+04   -2.83687e+06    5.27276e+05   -2.30959e+06    4.36592e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97279e+02   -2.12365e+02   -3.27804e+01    3.84709e-06

           Step           Time
      244320000   488640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45561e+03    2.27729e+04    1.58391e+04    1.38815e+03   -4.04698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93743e+03    1.49520e+05    4.75230e+05   -2.72211e+04   -3.50312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80615e+04   -2.83618e+06    5.30090e+05   -2.30609e+06    4.36656e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98865e+02   -2.12055e+02    1.13472e+01    3.76583e-06

           Step           Time
      244325000   488650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33979e+03    2.26044e+04    1.59539e+04    1.35100e+03   -3.93688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88027e+03    1.49342e+05    4.77397e+05   -2.71598e+04   -3.50708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80451e+04   -2.83826e+06    5.27833e+05   -2.31043e+06    4.36722e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97592e+02   -2.11102e+02   -4.39091e+01    3.85302e-06

           Step           Time
      244330000   488660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45429e+03    2.30339e+04    1.58030e+04    1.29672e+03   -4.03513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75206e+03    1.49382e+05    4.75069e+05   -2.72561e+04   -3.50207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81371e+04   -2.83543e+06    5.29804e+05   -2.30563e+06    4.36811e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98704e+02   -2.12600e+02   -1.41739e+01    3.95750e-06

           Step           Time
      244335000   488670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13709e+03    2.31733e+04    1.60244e+04    1.34523e+03   -3.90545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91595e+03    1.49221e+05    4.72306e+05   -2.71770e+04   -3.49673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80094e+04   -2.83268e+06    5.28929e+05   -2.30375e+06    4.36838e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98210e+02   -2.11369e+02   -5.63980e+01    3.87395e-06

           Step           Time
      244340000   488680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39297e+03    2.30125e+04    1.59568e+04    1.45043e+03   -3.84394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75688e+03    1.49582e+05    4.74403e+05   -2.71626e+04   -3.50027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81295e+04   -2.83359e+06    5.30711e+05   -2.30288e+06    4.36895e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99215e+02   -2.11146e+02   -4.61727e+01    3.80549e-06

           Step           Time
      244345000   488690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19877e+03    2.30886e+04    1.59508e+04    1.32576e+03   -3.93025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80028e+03    1.49626e+05    4.74518e+05   -2.71954e+04   -3.50075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79633e+04   -2.83440e+06    5.28815e+05   -2.30559e+06    4.36930e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98146e+02   -2.11655e+02   -1.96379e+01    3.89997e-06

           Step           Time
      244350000   488700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.91296e+03    2.24782e+04    1.59979e+04    1.29527e+03   -3.88154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08164e+03    1.49722e+05    4.79365e+05   -2.72573e+04   -3.51098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78046e+04   -2.84046e+06    5.28908e+05   -2.31155e+06    4.37008e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98198e+02   -2.12618e+02    1.42968e+02    3.84067e-06

           Step           Time
      244355000   488710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18935e+03    2.25027e+04    1.56759e+04    1.39927e+03   -3.82028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85498e+03    1.49698e+05    4.77623e+05   -2.72652e+04   -3.50750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79386e+04   -2.83870e+06    5.25943e+05   -2.31276e+06    4.37090e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96527e+02   -2.12742e+02    2.02708e+01    3.84592e-06

           Step           Time
      244360000   488720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23819e+03    2.27608e+04    1.61080e+04    1.39065e+03   -3.93212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97641e+03    1.49797e+05    4.77879e+05   -2.72906e+04   -3.50668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80594e+04   -2.83669e+06    5.29130e+05   -2.30756e+06    4.37172e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98324e+02   -2.13138e+02    9.44396e+01    3.91788e-06

           Step           Time
      244365000   488730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11757e+03    2.27268e+04    1.59466e+04    1.34573e+03   -3.93316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96902e+03    1.49697e+05    4.75549e+05   -2.72333e+04   -3.50353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77808e+04   -2.83657e+06    5.27508e+05   -2.30906e+06    4.37146e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97409e+02   -2.12244e+02   -1.28040e+01    3.69823e-06

           Step           Time
      244370000   488740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23876e+03    2.26747e+04    1.59277e+04    1.31814e+03   -3.89912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86642e+03    1.49939e+05    4.70997e+05   -2.71960e+04   -3.49660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79741e+04   -2.83376e+06    5.27866e+05   -2.30590e+06    4.37216e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97611e+02   -2.11664e+02   -6.58207e+01    3.78827e-06

           Step           Time
      244375000   488750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16998e+03    2.23813e+04    1.61695e+04    1.44781e+03   -4.04992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95351e+03    1.49296e+05    4.77044e+05   -2.72283e+04   -3.50636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77463e+04   -2.83843e+06    5.27881e+05   -2.31055e+06    4.37276e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97619e+02   -2.12167e+02    1.66771e+01    3.88832e-06

           Step           Time
      244380000   488760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29732e+03    2.28807e+04    1.60034e+04    1.43958e+03   -3.88364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91889e+03    1.49138e+05    4.74302e+05   -2.72067e+04   -3.50140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78580e+04   -2.83565e+06    5.27788e+05   -2.30786e+06    4.37337e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97567e+02   -2.11831e+02   -2.41275e+01    3.85544e-06

           Step           Time
      244385000   488770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16420e+03    2.27147e+04    1.59753e+04    1.34844e+03   -3.89500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88784e+03    1.49336e+05    4.72891e+05   -2.71785e+04   -3.50067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80981e+04   -2.83633e+06    5.28938e+05   -2.30739e+06    4.37408e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98216e+02   -2.11392e+02   -9.25952e+01    3.83376e-06

           Step           Time
      244390000   488780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98909e+03    2.27233e+04    1.60447e+04    1.41391e+03   -3.79055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89385e+03    1.49827e+05    4.78556e+05   -2.71807e+04   -3.50804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81981e+04   -2.83736e+06    5.27684e+05   -2.30968e+06    4.37501e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97508e+02   -2.11427e+02    4.95483e+01    3.83415e-06

           Step           Time
      244395000   488790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12621e+03    2.27870e+04    1.61251e+04    1.34590e+03   -3.86598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.72902e+03    1.49048e+05    4.74445e+05   -2.72341e+04   -3.49956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81307e+04   -2.83392e+06    5.29102e+05   -2.30482e+06    4.37475e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98308e+02   -2.12257e+02   -2.21229e+01    3.93368e-06

           Step           Time
      244400000   488800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19732e+03    2.28205e+04    1.59501e+04    1.48258e+03   -3.84034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92682e+03    1.49179e+05    4.74470e+05   -2.72412e+04   -3.49955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78612e+04   -2.83374e+06    5.28821e+05   -2.30492e+06    4.37558e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98149e+02   -2.12368e+02    8.97084e+00    3.69619e-06

           Step           Time
      244405000   488810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96681e+03    2.26566e+04    1.58837e+04    1.39897e+03   -3.89789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90721e+03    1.49908e+05    4.74208e+05   -2.72279e+04   -3.49888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79570e+04   -2.83312e+06    5.27819e+05   -2.30530e+06    4.37609e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97584e+02   -2.12160e+02    2.49457e+01    3.88993e-06

           Step           Time
      244410000   488820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25119e+03    2.23945e+04    1.60336e+04    1.32888e+03   -3.92757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91453e+03    1.49298e+05    4.76019e+05   -2.72553e+04   -3.50415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78008e+04   -2.83729e+06    5.28749e+05   -2.30854e+06    4.37664e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98109e+02   -2.12587e+02    4.80645e+00    3.81184e-06

           Step           Time
      244415000   488830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34912e+03    2.24630e+04    1.60497e+04    1.38837e+03   -3.82807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88526e+03    1.49770e+05    4.74245e+05   -2.72050e+04   -3.50002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79622e+04   -2.83394e+06    5.29333e+05   -2.30461e+06    4.37732e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98438e+02   -2.11804e+02   -7.70000e+00    3.75179e-06

           Step           Time
      244420000   488840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11496e+03    2.24852e+04    1.59906e+04    1.36381e+03   -3.95017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02224e+03    1.49314e+05    4.76228e+05   -2.72813e+04   -3.50392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82405e+04   -2.83639e+06    5.27492e+05   -2.30890e+06    4.37832e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97400e+02   -2.12992e+02    3.98212e+01    3.89933e-06

           Step           Time
      244425000   488850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18046e+03    2.23584e+04    1.59770e+04    1.35990e+03   -3.92120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82350e+03    1.49046e+05    4.76958e+05   -2.72420e+04   -3.50466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79352e+04   -2.83718e+06    5.28038e+05   -2.30915e+06    4.37847e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97708e+02   -2.12379e+02    2.78030e+01    3.87844e-06

           Step           Time
      244430000   488860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08914e+03    2.26113e+04    1.59665e+04    1.38386e+03   -3.86736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80648e+03    1.49394e+05    4.74360e+05   -2.71944e+04   -3.50060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79658e+04   -2.83508e+06    5.30702e+05   -2.30438e+06    4.37858e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99210e+02   -2.11639e+02   -3.93051e+01    3.89721e-06

           Step           Time
      244435000   488870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10566e+03    2.27928e+04    1.58359e+04    1.35948e+03   -3.94453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88758e+03    1.49231e+05    4.76696e+05   -2.72530e+04   -3.50537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80203e+04   -2.83763e+06    5.30238e+05   -2.30740e+06    4.37960e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98948e+02   -2.12551e+02    9.23193e+00    3.87909e-06

           Step           Time
      244440000   488880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29592e+03    2.27511e+04    1.59642e+04    1.36765e+03   -3.98800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87442e+03    1.49304e+05    4.79517e+05   -2.72669e+04   -3.50866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79062e+04   -2.83793e+06    5.28060e+05   -2.30987e+06    4.38041e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97720e+02   -2.12768e+02    9.41243e+01    3.85211e-06

           Step           Time
      244445000   488890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32865e+03    2.28927e+04    1.61249e+04    1.33037e+03   -3.87339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95294e+03    1.48994e+05    4.76794e+05   -2.72235e+04   -3.50173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80611e+04   -2.83335e+06    5.29577e+05   -2.30377e+06    4.38064e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98575e+02   -2.12092e+02    2.85010e+01    3.97848e-06

           Step           Time
      244450000   488900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13332e+03    2.27727e+04    1.61523e+04    1.34392e+03   -3.90431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97296e+03    1.49527e+05    4.75351e+05   -2.72474e+04   -3.50393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78774e+04   -2.83695e+06    5.30214e+05   -2.30673e+06    4.38112e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98935e+02   -2.12465e+02    2.75602e+01    3.84493e-06

           Step           Time
      244455000   488910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12629e+03    2.24871e+04    1.60133e+04    1.36602e+03   -3.96362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93859e+03    1.49598e+05    4.77366e+05   -2.72491e+04   -3.50754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80521e+04   -2.83881e+06    5.28471e+05   -2.31034e+06    4.38184e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97952e+02   -2.12491e+02    3.86913e+01    3.83857e-06

           Step           Time
      244460000   488920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41441e+03    2.27906e+04    1.60139e+04    1.45249e+03   -3.97199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95621e+03    1.48937e+05    4.75192e+05   -2.71791e+04   -3.50128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78416e+04   -2.83484e+06    5.29167e+05   -2.30567e+06    4.38254e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98344e+02   -2.11402e+02   -4.92252e+01    3.87985e-06

           Step           Time
      244465000   488930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23481e+03    2.27097e+04    1.61787e+04    1.33274e+03   -3.97357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90472e+03    1.49481e+05    4.75529e+05   -2.71806e+04   -3.50190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80622e+04   -2.83462e+06    5.26544e+05   -2.30808e+06    4.38298e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96866e+02   -2.11425e+02   -2.94087e+01    3.87543e-06

           Step           Time
      244470000   488940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.54052e+03    2.25503e+04    1.59625e+04    1.31990e+03   -3.87503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93816e+03    1.49691e+05    4.76858e+05   -2.72126e+04   -3.50454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80677e+04   -2.83570e+06    5.27843e+05   -2.30786e+06    4.38354e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97598e+02   -2.11923e+02    3.98595e+01    3.87086e-06

           Step           Time
      244475000   488950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29066e+03    2.28428e+04    1.59278e+04    1.33890e+03   -4.00229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88033e+03    1.49681e+05    4.76880e+05   -2.72148e+04   -3.50420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78255e+04   -2.83575e+06    5.28578e+05   -2.30717e+06    4.38456e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98012e+02   -2.11957e+02   -1.52779e+01    3.75090e-06

           Step           Time
      244480000   488960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11150e+03    2.26487e+04    1.59272e+04    1.38677e+03   -3.99222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94640e+03    1.49747e+05    4.75835e+05   -2.71973e+04   -3.50396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79079e+04   -2.83663e+06    5.28562e+05   -2.30807e+06    4.38451e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98004e+02   -2.11685e+02   -1.64941e+01    3.80343e-06

           Step           Time
      244485000   488970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25085e+03    2.30316e+04    1.60396e+04    1.37518e+03   -3.85342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95470e+03    1.50153e+05    4.76343e+05   -2.72420e+04   -3.50242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78520e+04   -2.83352e+06    5.29114e+05   -2.30441e+06    4.38504e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98314e+02   -2.12381e+02    5.03092e+01    3.77808e-06

           Step           Time
      244490000   488980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10192e+03    2.29212e+04    1.59458e+04    1.41315e+03   -3.95242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90878e+03    1.49863e+05    4.73464e+05   -2.71729e+04   -3.49819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78830e+04   -2.83281e+06    5.27557e+05   -2.30525e+06    4.38576e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97437e+02   -2.11305e+02   -6.15680e+01    3.85507e-06

           Step           Time
      244495000   488990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20741e+03    2.30480e+04    1.59032e+04    1.43292e+03   -3.85876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88202e+03    1.49876e+05    4.74915e+05   -2.72124e+04   -3.50146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80443e+04   -2.83422e+06    5.29781e+05   -2.30444e+06    4.38650e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98691e+02   -2.11919e+02   -6.48692e+00    3.75048e-06

           Step           Time
      244500000   489000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27291e+03    2.23516e+04    1.60423e+04    1.37893e+03   -3.88450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88304e+03    1.49823e+05    4.74300e+05   -2.72039e+04   -3.50028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79860e+04   -2.83433e+06    5.30271e+05   -2.30406e+06    4.38602e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98967e+02   -2.11788e+02   -7.62755e+01    3.89808e-06

           Step           Time
      244505000   489010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18208e+03    2.26711e+04    1.58488e+04    1.28908e+03   -3.78748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82737e+03    1.50059e+05    4.76673e+05   -2.72376e+04   -3.50637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79293e+04   -2.83791e+06    5.27558e+05   -2.31035e+06    4.38739e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97437e+02   -2.12311e+02    2.02312e+01    3.88843e-06

           Step           Time
      244510000   489020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99548e+03    2.28560e+04    1.61874e+04    1.41708e+03   -3.96355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90567e+03    1.49524e+05    4.75366e+05   -2.72275e+04   -3.50226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82015e+04   -2.83500e+06    5.28212e+05   -2.30679e+06    4.38781e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97806e+02   -2.12154e+02    1.96678e+01    3.80289e-06

           Step           Time
      244515000   489030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.50835e+03    2.28663e+04    1.60708e+04    1.41472e+03   -3.93295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82752e+03    1.49606e+05    4.79888e+05   -2.72147e+04   -3.50775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79623e+04   -2.83575e+06    5.28796e+05   -2.30695e+06    4.38868e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98135e+02   -2.11955e+02    1.07024e+02    3.88936e-06

           Step           Time
      244520000   489040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.91687e+03    2.25310e+04    1.59724e+04    1.38543e+03   -3.92240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93373e+03    1.49511e+05    4.74260e+05   -2.71606e+04   -3.50060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79147e+04   -2.83526e+06    5.27792e+05   -2.30747e+06    4.38873e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97569e+02   -2.11115e+02   -4.85127e+01    3.84183e-06

           Step           Time
      244525000   489050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12750e+03    2.26138e+04    1.58297e+04    1.38595e+03   -3.76790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85613e+03    1.49676e+05    4.75599e+05   -2.72286e+04   -3.50356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79386e+04   -2.83653e+06    5.29014e+05   -2.30751e+06    4.38902e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98258e+02   -2.12171e+02    1.40330e+01    3.90762e-06

           Step           Time
      244530000   489060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.91793e+03    2.25913e+04    1.60937e+04    1.36398e+03   -3.92133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04580e+03    1.49617e+05    4.75881e+05   -2.72120e+04   -3.50444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79513e+04   -2.83711e+06    5.28553e+05   -2.30856e+06    4.38966e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97998e+02   -2.11914e+02    3.75313e+01    3.72841e-06

           Step           Time
      244535000   489070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02319e+03    2.27357e+04    1.60160e+04    1.53766e+03   -3.86560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86503e+03    1.49336e+05    4.75673e+05   -2.72015e+04   -3.50410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78586e+04   -2.83712e+06    5.29715e+05   -2.30740e+06    4.38970e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98653e+02   -2.11749e+02   -3.51652e+00    3.86538e-06

           Step           Time
      244540000   489080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48406e+03    2.26917e+04    1.58392e+04    1.34753e+03   -3.79763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87692e+03    1.49864e+05    4.75598e+05   -2.72185e+04   -3.50322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81124e+04   -2.83542e+06    5.26572e+05   -2.30885e+06    4.39092e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96881e+02   -2.12015e+02   -2.99374e+00    3.81262e-06

           Step           Time
      244545000   489090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17992e+03    2.27101e+04    1.61752e+04    1.39808e+03   -3.88101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91185e+03    1.49611e+05    4.77809e+05   -2.72144e+04   -3.50615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80134e+04   -2.83643e+06    5.28398e+05   -2.30804e+06    4.39151e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97911e+02   -2.11950e+02    2.03360e+01    3.73497e-06

           Step           Time
      244550000   489100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37730e+03    2.24831e+04    1.61734e+04    1.45351e+03   -3.89590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89585e+03    1.49455e+05    4.73478e+05   -2.73101e+04   -3.50114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79526e+04   -2.83608e+06    5.27588e+05   -2.30849e+06    4.39160e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97454e+02   -2.13441e+02   -1.05558e+01    3.87752e-06

           Step           Time
      244555000   489110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00348e+03    2.25973e+04    1.58027e+04    1.31419e+03   -3.89783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94090e+03    1.49794e+05    4.74204e+05   -2.71814e+04   -3.50370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79733e+04   -2.83815e+06    5.28468e+05   -2.30968e+06    4.39227e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97950e+02   -2.11437e+02   -8.21661e+01    3.74731e-06

           Step           Time
      244560000   489120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.71766e+03    2.30294e+04    1.60447e+04    1.31746e+03   -3.97735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99934e+03    1.49117e+05    4.75905e+05   -2.72522e+04   -3.50488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78780e+04   -2.83810e+06    5.28306e+05   -2.30979e+06    4.39271e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97859e+02   -2.12539e+02    6.02724e+01    3.81022e-06

           Step           Time
      244565000   489130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23398e+03    2.26055e+04    1.60582e+04    1.35861e+03   -3.86885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92104e+03    1.49248e+05    4.72184e+05   -2.71525e+04   -3.49767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81450e+04   -2.83394e+06    5.27590e+05   -2.30635e+06    4.39320e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97456e+02   -2.10988e+02   -1.15446e+02    3.86619e-06

           Step           Time
      244570000   489140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37778e+03    2.32596e+04    1.60476e+04    1.35895e+03   -3.92780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01564e+03    1.49370e+05    4.76232e+05   -2.71950e+04   -3.50215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77443e+04   -2.83387e+06    5.29014e+05   -2.30485e+06    4.39410e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98258e+02   -2.11649e+02    1.22669e+01    3.89938e-06

           Step           Time
      244575000   489150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13698e+03    2.27692e+04    1.58932e+04    1.30703e+03   -3.96382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89702e+03    1.49509e+05    4.78922e+05   -2.72536e+04   -3.50644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80812e+04   -2.83614e+06    5.27885e+05   -2.30826e+06    4.39473e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97622e+02   -2.12561e+02    1.08142e+02    3.81507e-06

Writing checkpoint, step 244578800 at Mon Aug 25 17:22:56 2025


           Step           Time
      244580000   489160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99682e+03    2.27668e+04    1.59030e+04    1.34537e+03   -3.97534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96421e+03    1.48948e+05    4.76538e+05   -2.72628e+04   -3.50300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79625e+04   -2.83582e+06    5.28705e+05   -2.30711e+06    4.39519e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98084e+02   -2.12703e+02    7.93363e+01    3.81204e-06

           Step           Time
      244585000   489170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22111e+03    2.28271e+04    1.60318e+04    1.38582e+03   -3.88157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80131e+03    1.49161e+05    4.73847e+05   -2.71785e+04   -3.49848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79053e+04   -2.83336e+06    5.27547e+05   -2.30582e+06    4.39575e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97431e+02   -2.11392e+02   -3.37957e+01    3.85264e-06

           Step           Time
      244590000   489180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03640e+03    2.24733e+04    1.57917e+04    1.35201e+03   -3.86537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03111e+03    1.50248e+05    4.76550e+05   -2.72420e+04   -3.50399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78700e+04   -2.83575e+06    5.26868e+05   -2.30888e+06    4.39624e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97048e+02   -2.12380e+02    3.07693e+01    3.89341e-06

           Step           Time
      244595000   489190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08009e+03    2.26540e+04    1.60322e+04    1.37454e+03   -3.94200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89993e+03    1.49094e+05    4.77152e+05   -2.72411e+04   -3.50614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77470e+04   -2.83829e+06    5.28436e+05   -2.30985e+06    4.39635e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97932e+02   -2.12366e+02    3.47796e+01    3.88706e-06

           Step           Time
      244600000   489200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30294e+03    2.28185e+04    1.61063e+04    1.40631e+03   -3.96347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79742e+03    1.49599e+05    4.73787e+05   -2.72228e+04   -3.49933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78795e+04   -2.83382e+06    5.28306e+05   -2.30551e+06    4.39710e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97859e+02   -2.12082e+02   -2.06143e+01    3.91666e-06

           Step           Time
      244605000   489210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29257e+03    2.26533e+04    1.60442e+04    1.37297e+03   -3.78140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01318e+03    1.49539e+05    4.73230e+05   -2.72210e+04   -3.49905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80607e+04   -2.83385e+06    5.31205e+05   -2.30264e+06    4.39783e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99493e+02   -2.12053e+02   -3.95285e+01    3.86443e-06

           Step           Time
      244610000   489220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31107e+03    2.28302e+04    1.60647e+04    1.38770e+03   -3.79497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97717e+03    1.48867e+05    4.73137e+05   -2.72336e+04   -3.49970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78676e+04   -2.83529e+06    5.28190e+05   -2.30710e+06    4.39837e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97794e+02   -2.12250e+02   -5.78752e+01    3.85671e-06

           Step           Time
      244615000   489230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34464e+03    2.25748e+04    1.60047e+04    1.30991e+03   -3.86859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93921e+03    1.49437e+05    4.78279e+05   -2.72301e+04   -3.50377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79531e+04   -2.83403e+06    5.28394e+05   -2.30564e+06    4.39853e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97908e+02   -2.12195e+02    7.93562e+01    3.72908e-06

           Step           Time
      244620000   489240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99331e+03    2.28322e+04    1.61145e+04    1.42114e+03   -3.91421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82384e+03    1.49917e+05    4.72525e+05   -2.71968e+04   -3.49820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79821e+04   -2.83370e+06    5.31876e+05   -2.30182e+06    4.39881e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99872e+02   -2.11677e+02   -5.28736e+01    3.78652e-06

           Step           Time
      244625000   489250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27089e+03    2.29262e+04    1.60287e+04    1.42394e+03   -3.96134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75605e+03    1.49143e+05    4.74511e+05   -2.72424e+04   -3.50301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77506e+04   -2.83740e+06    5.28340e+05   -2.30906e+06    4.40012e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97878e+02   -2.12386e+02   -5.78314e+01    3.89013e-06

           Step           Time
      244630000   489260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96117e+03    2.30001e+04    1.59627e+04    1.34718e+03   -3.99945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89987e+03    1.49337e+05    4.72569e+05   -2.72256e+04   -3.50167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79451e+04   -2.83787e+06    5.28300e+05   -2.30957e+06    4.40016e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97855e+02   -2.12125e+02   -4.70328e+01    3.77885e-06

           Step           Time
      244635000   489270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29952e+03    2.27774e+04    1.59961e+04    1.41425e+03   -3.78344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90841e+03    1.48677e+05    4.77982e+05   -2.72299e+04   -3.50399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82618e+04   -2.83469e+06    5.27702e+05   -2.30698e+06    4.40075e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97518e+02   -2.12192e+02    6.07779e+01    3.74664e-06

           Step           Time
      244640000   489280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16065e+03    2.29063e+04    1.59553e+04    1.38146e+03   -3.81247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99255e+03    1.49018e+05    4.74413e+05   -2.71436e+04   -3.50163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81012e+04   -2.83566e+06    5.29816e+05   -2.30584e+06    4.40172e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98710e+02   -2.10850e+02   -8.96495e+01    3.79078e-06

           Step           Time
      244645000   489290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18251e+03    2.27157e+04    1.61875e+04    1.32832e+03   -3.89822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88490e+03    1.49608e+05    4.77150e+05   -2.72426e+04   -3.50666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81010e+04   -2.83765e+06    5.27210e+05   -2.31044e+06    4.40222e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97241e+02   -2.12389e+02    1.97362e+01    3.77879e-06

           Step           Time
      244650000   489300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12430e+03    2.28676e+04    1.59310e+04    1.35858e+03   -3.83462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97763e+03    1.48744e+05    4.77832e+05   -2.72561e+04   -3.50657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79850e+04   -2.83784e+06    5.29498e+05   -2.30834e+06    4.40255e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98531e+02   -2.12599e+02    9.22491e+01    3.79566e-06

           Step           Time
      244655000   489310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12937e+03    2.23017e+04    1.62252e+04    1.35076e+03   -3.93942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94829e+03    1.48950e+05    4.78520e+05   -2.72444e+04   -3.50926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79641e+04   -2.84005e+06    5.28696e+05   -2.31136e+06    4.40318e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98079e+02   -2.12418e+02    6.92065e+01    3.78517e-06

           Step           Time
      244660000   489320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02536e+03    2.28574e+04    1.59673e+04    1.38081e+03   -3.92782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.13701e+03    1.49143e+05    4.73013e+05   -2.71749e+04   -3.50261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79018e+04   -2.83829e+06    5.29924e+05   -2.30837e+06    4.40380e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98771e+02   -2.11337e+02   -8.30615e+01    3.77840e-06

           Step           Time
      244665000   489330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07588e+03    2.28108e+04    1.60913e+04    1.41353e+03   -3.94896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85750e+03    1.48890e+05    4.76579e+05   -2.72328e+04   -3.50505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79956e+04   -2.83752e+06    5.28195e+05   -2.30932e+06    4.40453e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97796e+02   -2.12237e+02    4.40137e+00    3.85138e-06

           Step           Time
      244670000   489340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24020e+03    2.25380e+04    1.59481e+04    1.32072e+03   -3.87126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94973e+03    1.48985e+05    4.73714e+05   -2.72427e+04   -3.49981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79178e+04   -2.83531e+06    5.28097e+05   -2.30721e+06    4.40457e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97741e+02   -2.12391e+02   -3.72108e+01    3.83190e-06

           Step           Time
      244675000   489350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99989e+03    2.26342e+04    1.60390e+04    1.37328e+03   -3.82457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89056e+03    1.49429e+05    4.73693e+05   -2.72483e+04   -3.50320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77240e+04   -2.83849e+06    5.27630e+05   -2.31086e+06    4.40504e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97478e+02   -2.12478e+02   -3.11550e+01    3.83785e-06

           Step           Time
      244680000   489360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11285e+03    2.27571e+04    1.61871e+04    1.36926e+03   -3.90667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05762e+03    1.49130e+05    4.77639e+05   -2.72128e+04   -3.50506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81573e+04   -2.83577e+06    5.28860e+05   -2.30691e+06    4.40566e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98171e+02   -2.11925e+02    5.64053e+01    3.83125e-06

           Step           Time
      244685000   489370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22374e+03    2.23153e+04    1.58543e+04    1.32764e+03   -3.84090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91536e+03    1.49778e+05    4.74588e+05   -2.72119e+04   -3.50120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79064e+04   -2.83534e+06    5.28991e+05   -2.30635e+06    4.40658e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98245e+02   -2.11912e+02   -2.19001e+00    3.81266e-06

           Step           Time
      244690000   489380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44385e+03    2.25258e+04    1.58429e+04    1.41864e+03   -3.87324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06108e+03    1.48555e+05    4.74852e+05   -2.72494e+04   -3.50099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80987e+04   -2.83531e+06    5.27188e+05   -2.30812e+06    4.40696e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97228e+02   -2.12496e+02    3.85263e+01    3.80604e-06

           Step           Time
      244695000   489390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04782e+03    2.26876e+04    1.58704e+04    1.32513e+03   -3.81031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99604e+03    1.49842e+05    4.75770e+05   -2.72239e+04   -3.50475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82265e+04   -2.83702e+06    5.28393e+05   -2.30863e+06    4.40736e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97908e+02   -2.12099e+02   -2.83188e+01    3.79027e-06

           Step           Time
      244700000   489400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20466e+03    2.28171e+04    1.60059e+04    1.36640e+03   -3.97617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96534e+03    1.49583e+05    4.74849e+05   -2.72262e+04   -3.50140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79822e+04   -2.83483e+06    5.27485e+05   -2.30735e+06    4.40815e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97396e+02   -2.12134e+02   -3.93249e+00    3.80800e-06

           Step           Time
      244705000   489410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.94604e+03    2.26928e+04    1.60289e+04    1.39075e+03   -3.88995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95184e+03    1.49308e+05    4.72548e+05   -2.72352e+04   -3.50289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78890e+04   -2.83925e+06    5.30286e+05   -2.30897e+06    4.40815e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98975e+02   -2.12274e+02   -9.88878e+01    3.81755e-06

           Step           Time
      244710000   489420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35289e+03    2.29582e+04    1.59245e+04    1.38249e+03   -3.90311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96124e+03    1.49542e+05    4.76304e+05   -2.72243e+04   -3.50140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81185e+04   -2.83299e+06    5.28631e+05   -2.30436e+06    4.40914e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98042e+02   -2.12105e+02   -2.78427e+00    3.84625e-06

           Step           Time
      244715000   489430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35892e+03    2.28073e+04    1.57990e+04    1.33209e+03   -3.93469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81591e+03    1.49361e+05    4.75367e+05   -2.72079e+04   -3.50310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78704e+04   -2.83653e+06    5.28364e+05   -2.30817e+06    4.40954e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97892e+02   -2.11850e+02   -3.20173e+01    3.87144e-06

           Step           Time
      244720000   489440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20298e+03    2.23941e+04    1.61619e+04    1.39600e+03   -3.92874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99136e+03    1.49408e+05    4.75179e+05   -2.71635e+04   -3.50048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78360e+04   -2.83400e+06    5.30040e+05   -2.30396e+06    4.40946e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98837e+02   -2.11160e+02   -2.62383e+01    3.88519e-06

           Step           Time
      244725000   489450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24001e+03    2.27853e+04    1.60288e+04    1.29103e+03   -3.95692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98159e+03    1.49243e+05    4.76242e+05   -2.72352e+04   -3.50489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80284e+04   -2.83724e+06    5.27952e+05   -2.30929e+06    4.41049e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97659e+02   -2.12275e+02    4.19095e+01    3.84830e-06

           Step           Time
      244730000   489460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.85910e+03    2.29972e+04    1.59178e+04    1.38560e+03   -3.85636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91046e+03    1.48996e+05    4.74178e+05   -2.72711e+04   -3.50443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78693e+04   -2.83945e+06    5.29386e+05   -2.31006e+06    4.41051e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98468e+02   -2.12833e+02   -2.17162e+00    3.83012e-06

           Step           Time
      244735000   489470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03255e+03    2.30575e+04    1.59400e+04    1.40381e+03   -3.90471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00016e+03    1.49404e+05    4.76404e+05   -2.72014e+04   -3.50300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77120e+04   -2.83516e+06    5.28918e+05   -2.30624e+06    4.41188e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98204e+02   -2.11748e+02    3.86780e+01    3.80731e-06

           Step           Time
      244740000   489480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00548e+03    2.29486e+04    1.60369e+04    1.24413e+03   -3.88034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91208e+03    1.49818e+05    4.72398e+05   -2.72635e+04   -3.50194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.76712e+04   -2.83804e+06    5.28934e+05   -2.30911e+06    4.41145e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98213e+02   -2.12715e+02   -5.21908e+01    3.79697e-06

           Step           Time
      244745000   489490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19326e+03    2.27922e+04    1.59987e+04    1.34351e+03   -3.78967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97379e+03    1.49416e+05    4.77480e+05   -2.71951e+04   -3.50590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78633e+04   -2.83682e+06    5.29686e+05   -2.30714e+06    4.41253e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98637e+02   -2.11650e+02    1.37549e+01    3.96214e-06

           Step           Time
      244750000   489500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19438e+03    2.30855e+04    1.58742e+04    1.27794e+03   -3.98487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04149e+03    1.49285e+05    4.73646e+05   -2.72595e+04   -3.50068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78983e+04   -2.83563e+06    5.25479e+05   -2.31015e+06    4.41379e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96265e+02   -2.12653e+02    2.35680e+01    3.82016e-06

           Step           Time
      244755000   489510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09477e+03    2.27912e+04    1.58685e+04    1.33504e+03   -3.83235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03382e+03    1.50035e+05    4.74521e+05   -2.72100e+04   -3.50526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78497e+04   -2.83877e+06    5.27789e+05   -2.31098e+06    4.41397e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97567e+02   -2.11882e+02   -1.93776e+01    3.74944e-06

           Step           Time
      244760000   489520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33825e+03    2.26644e+04    1.58984e+04    1.41217e+03   -3.87573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89951e+03    1.49852e+05    4.76337e+05   -2.71850e+04   -3.50523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78989e+04   -2.83699e+06    5.28895e+05   -2.30809e+06    4.41409e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98191e+02   -2.11493e+02   -2.51096e+01    3.82895e-06

           Step           Time
      244765000   489530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02776e+03    2.26859e+04    1.59524e+04    1.35362e+03   -3.88155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95190e+03    1.49820e+05    4.72807e+05   -2.72492e+04   -3.50064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79390e+04   -2.83623e+06    5.29547e+05   -2.30668e+06    4.41493e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98559e+02   -2.12493e+02   -2.75677e+01    3.92418e-06

           Step           Time
      244770000   489540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06563e+03    2.28991e+04    1.58393e+04    1.36207e+03   -3.88442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.76709e+03    1.49186e+05    4.75248e+05   -2.72402e+04   -3.50649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79863e+04   -2.84027e+06    5.27799e+05   -2.31247e+06    4.41550e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97573e+02   -2.12352e+02   -3.20276e+01    3.87575e-06

           Step           Time
      244775000   489550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08742e+03    2.30924e+04    1.59688e+04    1.36331e+03   -3.87139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83840e+03    1.49571e+05    4.76083e+05   -2.72441e+04   -3.50360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81256e+04   -2.83558e+06    5.28643e+05   -2.30694e+06    4.41608e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98049e+02   -2.12413e+02   -8.06433e+00    3.84243e-06

           Step           Time
      244780000   489560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19743e+03    2.22978e+04    1.60365e+04    1.28165e+03   -3.85831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97831e+03    1.49389e+05    4.73092e+05   -2.71843e+04   -3.50130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80507e+04   -2.83702e+06    5.27416e+05   -2.30960e+06    4.41658e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97357e+02   -2.11482e+02   -9.40555e+01    3.74879e-06

           Step           Time
      244785000   489570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53409e+03    2.25447e+04    1.59345e+04    1.36741e+03   -3.91990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89525e+03    1.49151e+05    4.70870e+05   -2.71894e+04   -3.49502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80725e+04   -2.83276e+06    5.28707e+05   -2.30405e+06    4.41722e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98085e+02   -2.11561e+02   -1.20498e+02    3.89961e-06

           Step           Time
      244790000   489580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23941e+03    2.26015e+04    1.59247e+04    1.41531e+03   -3.92586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90024e+03    1.49372e+05    4.74254e+05   -2.71846e+04   -3.49972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81490e+04   -2.83397e+06    5.27588e+05   -2.30639e+06    4.41770e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97454e+02   -2.11487e+02   -6.79855e+01    3.98759e-06

           Step           Time
      244795000   489590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.93978e+03    2.25833e+04    1.60708e+04    1.34367e+03   -3.86447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05331e+03    1.49362e+05    4.75439e+05   -2.72472e+04   -3.50312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80585e+04   -2.83638e+06    5.28925e+05   -2.30745e+06    4.41738e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98208e+02   -2.12461e+02    6.02022e+00    3.87561e-06

           Step           Time
      244800000   489600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96664e+03    2.26452e+04    1.57936e+04    1.35226e+03   -3.92097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93972e+03    1.50005e+05    4.76620e+05   -2.72246e+04   -3.50440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80120e+04   -2.83621e+06    5.28001e+05   -2.30821e+06    4.41854e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97687e+02   -2.12109e+02    4.77608e+01    3.86540e-06

           Step           Time
      244805000   489610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13058e+03    2.27504e+04    1.58618e+04    1.42936e+03   -3.92646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01642e+03    1.49558e+05    4.73246e+05   -2.72357e+04   -3.49782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80437e+04   -2.83294e+06    5.29339e+05   -2.30360e+06    4.41848e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98441e+02   -2.12282e+02   -7.36276e+00    3.83869e-06

           Step           Time
      244810000   489620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03113e+03    2.25526e+04    1.60982e+04    1.37431e+03   -3.85045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84894e+03    1.49834e+05    4.75582e+05   -2.72330e+04   -3.50430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78979e+04   -2.83716e+06    5.28259e+05   -2.30890e+06    4.41908e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97832e+02   -2.12240e+02    2.85862e+01    3.80819e-06

           Step           Time
      244815000   489630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07594e+03    2.31194e+04    1.61142e+04    1.32136e+03   -3.77049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92638e+03    1.49513e+05    4.73474e+05   -2.72216e+04   -3.49587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80072e+04   -2.83031e+06    5.30299e+05   -2.30001e+06    4.41954e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98983e+02   -2.12062e+02    1.46870e+01    3.78171e-06

           Step           Time
      244820000   489640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.94453e+03    2.29609e+04    1.58581e+04    1.31375e+03   -3.85186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97703e+03    1.49482e+05    4.73592e+05   -2.72383e+04   -3.50277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79517e+04   -2.83778e+06    5.27496e+05   -2.31029e+06    4.42050e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97402e+02   -2.12322e+02   -7.19745e+01    3.89832e-06

           Step           Time
      244825000   489650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31546e+03    2.33416e+04    1.58996e+04    1.33445e+03   -3.84612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93059e+03    1.49194e+05    4.74886e+05   -2.72605e+04   -3.50333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77173e+04   -2.83682e+06    5.28300e+05   -2.30852e+06    4.42074e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97856e+02   -2.12668e+02   -7.80580e+00    3.77563e-06

           Step           Time
      244830000   489660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96046e+03    2.30163e+04    1.56904e+04    1.34788e+03   -3.71598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88692e+03    1.49850e+05    4.77175e+05   -2.72164e+04   -3.50843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78722e+04   -2.83956e+06    5.28806e+05   -2.31075e+06    4.42152e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98141e+02   -2.11982e+02    5.64579e+01    3.83703e-06

           Step           Time
      244835000   489670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06717e+03    2.28357e+04    1.58758e+04    1.34661e+03   -3.89785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94684e+03    1.49756e+05    4.73256e+05   -2.71921e+04   -3.50146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78896e+04   -2.83658e+06    5.29503e+05   -2.30708e+06    4.42202e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98534e+02   -2.11604e+02   -4.93409e+01    3.88269e-06

           Step           Time
      244840000   489680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10468e+03    2.26204e+04    1.61071e+04    1.43071e+03   -3.90707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87880e+03    1.50011e+05    4.77499e+05   -2.71697e+04   -3.50518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80919e+04   -2.83551e+06    5.28752e+05   -2.30676e+06    4.42291e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98111e+02   -2.11256e+02    3.42942e+01    3.85994e-06

           Step           Time
      244845000   489690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06066e+03    2.27266e+04    1.58801e+04    1.40176e+03   -3.89576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84732e+03    1.49710e+05    4.74344e+05   -2.72282e+04   -3.50219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78874e+04   -2.83646e+06    5.29657e+05   -2.30680e+06    4.42328e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98621e+02   -2.12165e+02   -1.61271e+01    3.87863e-06

           Step           Time
      244850000   489700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40989e+03    2.26663e+04    1.59981e+04    1.34434e+03   -3.87498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.72452e+03    1.49294e+05    4.75615e+05   -2.72288e+04   -3.50394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79258e+04   -2.83706e+06    5.29110e+05   -2.30795e+06    4.42392e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98312e+02   -2.12175e+02   -3.44208e+01    3.79497e-06

           Step           Time
      244855000   489710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15904e+03    2.25595e+04    1.60489e+04    1.40036e+03   -3.85520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82821e+03    1.49332e+05    4.71965e+05   -2.72252e+04   -3.49792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80370e+04   -2.83467e+06    5.27472e+05   -2.30719e+06    4.42498e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97389e+02   -2.12118e+02   -6.81549e+01    3.82419e-06

           Step           Time
      244860000   489720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06778e+03    2.28533e+04    1.60741e+04    1.36394e+03   -3.87384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91163e+03    1.49998e+05    4.75253e+05   -2.72604e+04   -3.50221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80681e+04   -2.83476e+06    5.28613e+05   -2.30614e+06    4.42530e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98032e+02   -2.12667e+02    4.97685e+01    3.79769e-06

           Step           Time
      244865000   489730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40965e+03    2.22469e+04    1.61703e+04    1.37056e+03   -3.94367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78673e+03    1.49719e+05    4.76050e+05   -2.72085e+04   -3.50441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77587e+04   -2.83705e+06    5.28282e+05   -2.30877e+06    4.42592e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97845e+02   -2.11859e+02   -3.29523e+01    3.85368e-06

           Step           Time
      244870000   489740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20421e+03    2.28905e+04    1.60188e+04    1.48994e+03   -3.87585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88751e+03    1.49762e+05    4.76409e+05   -2.71948e+04   -3.50466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81316e+04   -2.83594e+06    5.29618e+05   -2.30632e+06    4.42677e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98599e+02   -2.11645e+02    3.90053e+01    3.89360e-06

           Step           Time
      244875000   489750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36294e+03    2.30346e+04    1.59327e+04    1.35887e+03   -3.94334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.70545e+03    1.49307e+05    4.75241e+05   -2.72722e+04   -3.50356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78726e+04   -2.83696e+06    5.26922e+05   -2.31003e+06    4.42710e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97078e+02   -2.12851e+02   -2.47642e+01    3.82683e-06

           Step           Time
      244880000   489760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17264e+03    2.27872e+04    1.60528e+04    1.45255e+03   -3.92362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75328e+03    1.49074e+05    4.75650e+05   -2.72219e+04   -3.50127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79686e+04   -2.83451e+06    5.28476e+05   -2.30603e+06    4.42718e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97955e+02   -2.12067e+02    6.37061e-01    3.74592e-06

           Step           Time
      244885000   489770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07242e+03    2.27810e+04    1.60066e+04    1.32239e+03   -3.82946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82546e+03    1.49544e+05    4.72800e+05   -2.72645e+04   -3.50077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79017e+04   -2.83661e+06    5.29852e+05   -2.30676e+06    4.42768e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98730e+02   -2.12730e+02   -2.36061e+01    3.96970e-06

           Step           Time
      244890000   489780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16380e+03    2.26276e+04    1.59563e+04    1.35887e+03   -3.79447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88334e+03    1.49926e+05    4.74786e+05   -2.72612e+04   -3.50594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79532e+04   -2.83934e+06    5.27944e+05   -2.31139e+06    4.42814e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97655e+02   -2.12680e+02   -5.39414e+01    3.74480e-06

           Step           Time
      244895000   489790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.91316e+03    2.26204e+04    1.59987e+04    1.36364e+03   -3.85137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05290e+03    1.49874e+05    4.72620e+05   -2.72457e+04   -3.50000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77676e+04   -2.83589e+06    5.28031e+05   -2.30786e+06    4.42883e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97704e+02   -2.12438e+02   -2.45074e+01    3.74875e-06

           Step           Time
      244900000   489800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09852e+03    2.25877e+04    1.59722e+04    1.33077e+03   -3.90805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86285e+03    1.49712e+05    4.72803e+05   -2.71644e+04   -3.49971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78990e+04   -2.83552e+06    5.29284e+05   -2.30623e+06    4.42929e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98411e+02   -2.11173e+02   -1.00283e+02    3.83689e-06

           Step           Time
      244905000   489810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03877e+03    2.29017e+04    1.58549e+04    1.37721e+03   -3.81643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02334e+03    1.49970e+05    4.78113e+05   -2.72421e+04   -3.50513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.76606e+04   -2.83525e+06    5.27390e+05   -2.30786e+06    4.43027e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97343e+02   -2.12382e+02    9.51160e+01    3.85822e-06

           Step           Time
      244910000   489820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.89629e+03    2.27258e+04    1.60510e+04    1.41497e+03   -3.89558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05922e+03    1.49577e+05    4.73270e+05   -2.72875e+04   -3.50262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79286e+04   -2.83788e+06    5.28275e+05   -2.30961e+06    4.43067e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97842e+02   -2.13090e+02    3.73808e+01    3.86996e-06

           Step           Time
      244915000   489830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07111e+03    2.28485e+04    1.59926e+04    1.36204e+03   -3.96828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80887e+03    1.49347e+05    4.77019e+05   -2.72818e+04   -3.50515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79401e+04   -2.83701e+06    5.28032e+05   -2.30898e+06    4.43142e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97704e+02   -2.13001e+02    4.21318e+01    3.81506e-06

           Step           Time
      244920000   489840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96478e+03    2.26893e+04    1.58684e+04    1.33539e+03   -3.92000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97537e+03    1.49531e+05    4.73016e+05   -2.71771e+04   -3.49994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79449e+04   -2.83571e+06    5.28031e+05   -2.30768e+06    4.43158e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97704e+02   -2.11370e+02   -5.24755e+01    3.70295e-06

           Step           Time
      244925000   489850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.92829e+03    2.24349e+04    1.59052e+04    1.33605e+03   -3.86385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06490e+03    1.49525e+05    4.73335e+05   -2.72108e+04   -3.49998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77540e+04   -2.83577e+06    5.27396e+05   -2.30837e+06    4.43214e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97346e+02   -2.11894e+02   -4.54165e+01    3.83790e-06

           Step           Time
      244930000   489860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31819e+03    2.29349e+04    1.61517e+04    1.45390e+03   -3.95784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10642e+03    1.49426e+05    4.75495e+05   -2.72450e+04   -3.50165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79107e+04   -2.83405e+06    5.30528e+05   -2.30353e+06    4.43304e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99112e+02   -2.12427e+02    5.34469e+01    3.88530e-06

           Step           Time
      244935000   489870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16830e+03    2.30868e+04    1.56598e+04    1.30289e+03   -3.86201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03467e+03    1.49572e+05    4.73652e+05   -2.72119e+04   -3.50103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80380e+04   -2.83559e+06    5.29088e+05   -2.30650e+06    4.43394e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98300e+02   -2.11912e+02   -1.87054e+01    3.75168e-06

           Step           Time
      244940000   489880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25021e+03    2.25644e+04    1.59858e+04    1.37616e+03   -3.70836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89089e+03    1.49597e+05    4.73303e+05   -2.72315e+04   -3.49988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80504e+04   -2.83481e+06    5.28287e+05   -2.30652e+06    4.43394e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97848e+02   -2.12216e+02   -4.83511e+01    3.86985e-06

           Step           Time
      244945000   489890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27582e+03    2.31193e+04    1.60032e+04    1.31200e+03   -3.86327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83325e+03    1.49312e+05    4.77392e+05   -2.72398e+04   -3.50428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80561e+04   -2.83508e+06    5.30582e+05   -2.30449e+06    4.43423e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99142e+02   -2.12346e+02    4.57035e+01    4.00769e-06

Writing checkpoint, step 244945400 at Mon Aug 25 17:37:56 2025


           Step           Time
      244950000   489900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09938e+03    2.25700e+04    1.59318e+04    1.39466e+03   -3.84261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00596e+03    1.49442e+05    4.75249e+05   -2.72016e+04   -3.50278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81809e+04   -2.83595e+06    5.29214e+05   -2.30674e+06    4.43485e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98371e+02   -2.11751e+02    1.89519e-01    3.84725e-06

           Step           Time
      244955000   489910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19094e+03    2.26806e+04    1.59152e+04    1.34394e+03   -3.98923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92576e+03    1.49155e+05    4.76376e+05   -2.72936e+04   -3.50719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80355e+04   -2.83985e+06    5.28691e+05   -2.31116e+06    4.43560e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98076e+02   -2.13184e+02    5.42891e+01    4.04761e-06

           Step           Time
      244960000   489920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00610e+03    2.23960e+04    1.57053e+04    1.36520e+03   -3.82288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02412e+03    1.49441e+05    4.76619e+05   -2.72439e+04   -3.50599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80561e+04   -2.83845e+06    5.29098e+05   -2.30935e+06    4.43611e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98305e+02   -2.12410e+02    5.21785e+01    3.87218e-06

           Step           Time
      244965000   489930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15920e+03    2.32423e+04    1.60606e+04    1.28602e+03   -3.90462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81504e+03    1.49494e+05    4.74204e+05   -2.71926e+04   -3.50009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82129e+04   -2.83371e+06    5.29021e+05   -2.30469e+06    4.43728e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98262e+02   -2.11612e+02   -7.06174e+01    3.81811e-06

           Step           Time
      244970000   489940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27505e+03    2.29086e+04    1.58789e+04    1.32931e+03   -3.90216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90229e+03    1.49270e+05    4.76036e+05   -2.71982e+04   -3.50015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78896e+04   -2.83277e+06    5.27433e+05   -2.30533e+06    4.43754e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97367e+02   -2.11698e+02   -1.40890e+00    3.86595e-06

           Step           Time
      244975000   489950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19043e+03    2.28410e+04    1.59325e+04    1.46197e+03   -3.72548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98684e+03    1.49118e+05    4.73739e+05   -2.72152e+04   -3.49957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79998e+04   -2.83424e+06    5.28308e+05   -2.30593e+06    4.43768e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97860e+02   -2.11963e+02   -4.36139e+01    3.85200e-06

           Step           Time
      244980000   489960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11143e+03    2.25848e+04    1.57892e+04    1.31872e+03   -3.86345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92055e+03    1.49471e+05    4.73077e+05   -2.72068e+04   -3.49784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79607e+04   -2.83367e+06    5.26464e+05   -2.30721e+06    4.43776e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96821e+02   -2.11832e+02   -4.91686e+01    3.81437e-06

           Step           Time
      244985000   489970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17875e+03    2.29367e+04    1.60679e+04    1.32037e+03   -3.92485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84104e+03    1.49771e+05    4.75772e+05   -2.72574e+04   -3.50479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80055e+04   -2.83708e+06    5.28675e+05   -2.30841e+06    4.43890e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98067e+02   -2.12621e+02   -7.14098e+00    3.89564e-06

           Step           Time
      244990000   489980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22585e+03    2.29598e+04    1.59342e+04    1.33859e+03   -3.87132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78735e+03    1.49804e+05    4.74252e+05   -2.72382e+04   -3.50123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80804e+04   -2.83496e+06    5.29970e+05   -2.30499e+06    4.43944e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98797e+02   -2.12321e+02   -1.37358e+00    3.92189e-06

           Step           Time
      244995000   489990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09727e+03    2.32572e+04    1.59347e+04    1.33204e+03   -3.81645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95195e+03    1.49828e+05    4.73822e+05   -2.72304e+04   -3.50105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79731e+04   -2.83490e+06    5.27609e+05   -2.30730e+06    4.44003e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97466e+02   -2.12200e+02    2.98513e+01    3.89203e-06

           Step           Time
      245000000   490000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38318e+03    2.29619e+04    1.58119e+04    1.38521e+03   -3.88547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.72783e+03    1.49642e+05    4.74808e+05   -2.72053e+04   -3.50348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80941e+04   -2.83675e+06    5.26871e+05   -2.30988e+06    4.44046e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97050e+02   -2.11809e+02   -8.57764e+01    3.81521e-06

           Step           Time
      245005000   490010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57997e+03    2.30530e+04    1.60074e+04    1.32131e+03   -3.85341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80272e+03    1.49737e+05    4.75663e+05   -2.72277e+04   -3.50147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79877e+04   -2.83340e+06    5.29127e+05   -2.30428e+06    4.44107e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98322e+02   -2.12157e+02    2.09787e+01    3.82018e-06

           Step           Time
      245010000   490020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16869e+03    2.26037e+04    1.58583e+04    1.39691e+03   -3.95986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98366e+03    1.49729e+05    4.77143e+05   -2.72198e+04   -3.50713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80812e+04   -2.83835e+06    5.26160e+05   -2.31219e+06    4.44146e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96649e+02   -2.12034e+02    4.00805e+01    3.88717e-06

           Step           Time
      245015000   490030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15339e+03    2.27546e+04    1.58831e+04    1.39003e+03   -3.86753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89118e+03    1.50080e+05    4.74475e+05   -2.72796e+04   -3.50231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78685e+04   -2.83597e+06    5.28485e+05   -2.30748e+06    4.44150e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97960e+02   -2.12966e+02   -1.24933e+01    3.85978e-06

           Step           Time
      245020000   490040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.94781e+03    2.26215e+04    1.59777e+04    1.34275e+03   -3.83341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97433e+03    1.49915e+05    4.78785e+05   -2.72348e+04   -3.50856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80392e+04   -2.83802e+06    5.25890e+05   -2.31213e+06    4.44253e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96497e+02   -2.12267e+02    1.01520e+02    3.82747e-06

           Step           Time
      245025000   490050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13032e+03    2.32732e+04    1.57827e+04    1.28494e+03   -3.87454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89742e+03    1.49721e+05    4.73748e+05   -2.72309e+04   -3.50038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79998e+04   -2.83465e+06    5.28079e+05   -2.30657e+06    4.44300e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97731e+02   -2.12208e+02   -3.66096e+01    3.82161e-06

           Step           Time
      245030000   490060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31456e+03    2.23284e+04    1.58271e+04    1.39726e+03   -3.80337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83054e+03    1.49817e+05    4.74142e+05   -2.72151e+04   -3.50304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79990e+04   -2.83740e+06    5.29523e+05   -2.30788e+06    4.44278e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98545e+02   -2.11961e+02   -6.71177e+01    3.83178e-06

           Step           Time
      245035000   490070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22827e+03    2.29976e+04    1.59392e+04    1.35141e+03   -3.93504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02504e+03    1.50222e+05    4.74248e+05   -2.72452e+04   -3.50356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78269e+04   -2.83690e+06    5.28785e+05   -2.30811e+06    4.44416e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98129e+02   -2.12429e+02   -2.36848e+01    3.90018e-06

           Step           Time
      245040000   490080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20549e+03    2.26007e+04    1.63038e+04    1.40203e+03   -3.96818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81643e+03    1.50167e+05    4.76359e+05   -2.72479e+04   -3.50603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.83214e+04   -2.83707e+06    5.30232e+05   -2.30684e+06    4.44416e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98945e+02   -2.12472e+02    2.96830e+01    3.91983e-06

           Step           Time
      245045000   490090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.92903e+03    2.25860e+04    1.60357e+04    1.38411e+03   -3.85421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85876e+03    1.49444e+05    4.75074e+05   -2.72044e+04   -3.50371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80478e+04   -2.83741e+06    5.29066e+05   -2.30835e+06    4.44475e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98288e+02   -2.11795e+02   -3.71876e+01    3.93597e-06

           Step           Time
      245050000   490100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18229e+03    2.31588e+04    1.58760e+04    1.35239e+03   -3.89488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87029e+03    1.49697e+05    4.74287e+05   -2.72443e+04   -3.49916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77398e+04   -2.83314e+06    5.30578e+05   -2.30256e+06    4.44523e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99140e+02   -2.12415e+02    3.78714e+01    3.92127e-06

           Step           Time
      245055000   490110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01477e+03    2.32153e+04    1.59554e+04    1.43673e+03   -3.90009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92381e+03    1.49300e+05    4.77411e+05   -2.72438e+04   -3.50328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78471e+04   -2.83432e+06    5.28238e+05   -2.30608e+06    4.44629e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97821e+02   -2.12408e+02    1.11277e+02    3.88712e-06

           Step           Time
      245060000   490120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33734e+03    2.29861e+04    1.58712e+04    1.29495e+03   -3.90168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83137e+03    1.49294e+05    4.76970e+05   -2.72616e+04   -3.50646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79590e+04   -2.83808e+06    5.30406e+05   -2.30767e+06    4.44670e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99043e+02   -2.12686e+02    2.88675e+01    3.86719e-06

           Step           Time
      245065000   490130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12666e+03    2.24712e+04    1.59124e+04    1.22993e+03   -3.81200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99562e+03    1.49949e+05    4.75768e+05   -2.72109e+04   -3.50513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81667e+04   -2.83753e+06    5.28002e+05   -2.30953e+06    4.44704e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97687e+02   -2.11897e+02    3.18160e-01    3.73769e-06

           Step           Time
      245070000   490140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09879e+03    2.32216e+04    1.57900e+04    1.31558e+03   -3.93414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79955e+03    1.49578e+05    4.76641e+05   -2.72436e+04   -3.50659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80160e+04   -2.83830e+06    5.30569e+05   -2.30774e+06    4.44774e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99135e+02   -2.12406e+02    2.43933e+01    3.76079e-06

           Step           Time
      245075000   490150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02153e+03    2.27068e+04    1.57381e+04    1.30301e+03   -3.76501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.76878e+03    1.49363e+05    4.72680e+05   -2.72301e+04   -3.50186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78117e+04   -2.83846e+06    5.29989e+05   -2.30847e+06    4.44792e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98808e+02   -2.12195e+02   -9.38435e+01    3.95960e-06

           Step           Time
      245080000   490160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20039e+03    2.26560e+04    1.59365e+04    1.35874e+03   -3.95743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.65968e+03    1.49901e+05    4.74776e+05   -2.72303e+04   -3.50062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78287e+04   -2.83449e+06    5.28451e+05   -2.30604e+06    4.44876e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97941e+02   -2.12197e+02   -8.13621e+00    3.88666e-06

           Step           Time
      245085000   490170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11793e+03    2.26828e+04    1.56331e+04    1.29423e+03   -3.83916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94565e+03    1.49450e+05    4.76420e+05   -2.71976e+04   -3.50541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78420e+04   -2.83806e+06    5.27733e+05   -2.31032e+06    4.44942e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97536e+02   -2.11689e+02   -6.73739e-02    3.89740e-06

           Step           Time
      245090000   490180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08008e+03    2.30294e+04    1.60102e+04    1.30840e+03   -3.80896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98482e+03    1.49570e+05    4.75983e+05   -2.72259e+04   -3.50325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78985e+04   -2.83542e+06    5.28559e+05   -2.30686e+06    4.45060e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98002e+02   -2.12129e+02    3.23822e+01    3.93862e-06

           Step           Time
      245095000   490190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07578e+03    2.30393e+04    1.59265e+04    1.32604e+03   -3.86870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91729e+03    1.49649e+05    4.73433e+05   -2.72096e+04   -3.49766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80403e+04   -2.83233e+06    5.30265e+05   -2.30207e+06    4.45060e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98963e+02   -2.11877e+02   -3.14742e+01    3.85245e-06

           Step           Time
      245100000   490200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29471e+03    2.30574e+04    1.59925e+04    1.43791e+03   -3.95078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81071e+03    1.49780e+05    4.75354e+05   -2.71870e+04   -3.50080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81888e+04   -2.83302e+06    5.28747e+05   -2.30427e+06    4.45140e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98108e+02   -2.11525e+02   -3.65487e+01    3.88362e-06

           Step           Time
      245105000   490210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04358e+03    2.27473e+04    1.60445e+04    1.39622e+03   -3.81729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79642e+03    1.50106e+05    4.73230e+05   -2.72415e+04   -3.50128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82088e+04   -2.83577e+06    5.28736e+05   -2.30703e+06    4.45263e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98101e+02   -2.12373e+02   -6.87125e+01    3.91973e-06

           Step           Time
      245110000   490220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03029e+03    2.28740e+04    1.57992e+04    1.41519e+03   -3.88780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95516e+03    1.50132e+05    4.77202e+05   -2.72725e+04   -3.50614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80303e+04   -2.83686e+06    5.29553e+05   -2.30731e+06    4.45260e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98562e+02   -2.12855e+02    9.96942e+01    3.97129e-06

           Step           Time
      245115000   490230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16056e+03    2.29153e+04    1.58340e+04    1.33117e+03   -3.83430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81937e+03    1.49758e+05    4.74653e+05   -2.72619e+04   -3.50256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80863e+04   -2.83610e+06    5.29599e+05   -2.30650e+06    4.45321e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98588e+02   -2.12689e+02   -6.63507e+00    3.90942e-06

           Step           Time
      245120000   490240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04817e+03    2.24594e+04    1.58802e+04    1.45848e+03   -3.85227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96921e+03    1.49721e+05    4.77426e+05   -2.72621e+04   -3.50692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78158e+04   -2.83825e+06    5.28318e+05   -2.30994e+06    4.45339e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97865e+02   -2.12693e+02    6.03154e+01    3.77405e-06

           Step           Time
      245125000   490250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47232e+03    2.29380e+04    1.59372e+04    1.39596e+03   -3.94334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86651e+03    1.49273e+05    4.75963e+05   -2.72401e+04   -3.50341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79356e+04   -2.83582e+06    5.32358e+05   -2.30346e+06    4.45399e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.00144e+02   -2.12351e+02    2.57793e+00    3.81465e-06

           Step           Time
      245130000   490260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20934e+03    2.26888e+04    1.59290e+04    1.47721e+03   -3.86132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00272e+03    1.50236e+05    4.70611e+05   -2.71776e+04   -3.49673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80689e+04   -2.83355e+06    5.28127e+05   -2.30542e+06    4.45494e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97758e+02   -2.11378e+02   -1.02181e+02    3.85144e-06

           Step           Time
      245135000   490270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.94792e+03    2.23626e+04    1.59157e+04    1.35065e+03   -3.96121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87215e+03    1.49786e+05    4.79148e+05   -2.72403e+04   -3.50831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80073e+04   -2.83812e+06    5.29565e+05   -2.30856e+06    4.45512e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98569e+02   -2.12354e+02    8.89927e+01    4.00074e-06

           Step           Time
      245140000   490280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00352e+03    2.23181e+04    1.59441e+04    1.37346e+03   -3.94060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96605e+03    1.50171e+05    4.75426e+05   -2.72295e+04   -3.50258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80461e+04   -2.83550e+06    5.28460e+05   -2.30704e+06    4.45558e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97946e+02   -2.12186e+02   -1.88742e+01    4.05745e-06

           Step           Time
      245145000   490290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33517e+03    2.31523e+04    1.60043e+04    1.46689e+03   -3.88891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83254e+03    1.50190e+05    4.75507e+05   -2.72141e+04   -3.50266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80284e+04   -2.83424e+06    5.30174e+05   -2.30407e+06    4.45684e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98912e+02   -2.11946e+02   -1.05337e-01    3.87289e-06

           Step           Time
      245150000   490300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99450e+03    2.27789e+04    1.58888e+04    1.36676e+03   -3.86249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90282e+03    1.50099e+05    4.72483e+05   -2.72217e+04   -3.49759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79064e+04   -2.83325e+06    5.28595e+05   -2.30466e+06    4.45700e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98022e+02   -2.12063e+02   -5.72422e+01    3.94756e-06

           Step           Time
      245155000   490310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09675e+03    2.31014e+04    1.58539e+04    1.26407e+03   -3.91254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88073e+03    1.49411e+05    4.73776e+05   -2.72591e+04   -3.50028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81462e+04   -2.83493e+06    5.28319e+05   -2.30661e+06    4.45744e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97866e+02   -2.12647e+02   -1.12440e+01    3.90323e-06

           Step           Time
      245160000   490320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24129e+03    2.33189e+04    1.59829e+04    1.42956e+03   -3.91104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98858e+03    1.49571e+05    4.73892e+05   -2.71946e+04   -3.49702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81217e+04   -2.83058e+06    5.27602e+05   -2.30298e+06    4.45905e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97462e+02   -2.11643e+02   -1.11603e+01    3.77163e-06

           Step           Time
      245165000   490330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99001e+03    2.27084e+04    1.57795e+04    1.28799e+03   -3.88776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81493e+03    1.49977e+05    4.74919e+05   -2.71934e+04   -3.50393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80110e+04   -2.83752e+06    5.27936e+05   -2.30959e+06    4.45892e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97650e+02   -2.11624e+02   -5.51336e+01    3.94530e-06

           Step           Time
      245170000   490340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15775e+03    2.30197e+04    1.59377e+04    1.37744e+03   -3.93298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84228e+03    1.49787e+05    4.77210e+05   -2.71779e+04   -3.50377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80222e+04   -2.83453e+06    5.28840e+05   -2.30569e+06    4.45968e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98160e+02   -2.11382e+02   -1.28509e+00    3.92284e-06

           Step           Time
      245175000   490350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31160e+03    2.22586e+04    1.60235e+04    1.31069e+03   -3.93513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82970e+03    1.49997e+05    4.74076e+05   -2.72196e+04   -3.50333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80696e+04   -2.83760e+06    5.26822e+05   -2.31078e+06    4.46004e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97022e+02   -2.12031e+02   -5.31847e+01    3.92359e-06

           Step           Time
      245180000   490360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.79542e+03    2.31013e+04    1.59691e+04    1.44172e+03   -3.89351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95265e+03    1.49860e+05    4.75105e+05   -2.72257e+04   -3.50324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82195e+04   -2.83591e+06    5.29016e+05   -2.30690e+06    4.46054e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98259e+02   -2.12126e+02    3.84487e+01    3.84510e-06

           Step           Time
      245185000   490370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23179e+03    2.32668e+04    1.59869e+04    1.27241e+03   -3.99094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82600e+03    1.49503e+05    4.75925e+05   -2.72384e+04   -3.50307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79028e+04   -2.83538e+06    5.29106e+05   -2.30628e+06    4.46121e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98310e+02   -2.12325e+02   -2.28476e+01    3.84154e-06

           Step           Time
      245190000   490380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06834e+03    2.28431e+04    1.60300e+04    1.49792e+03   -3.86406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89683e+03    1.49740e+05    4.74178e+05   -2.72269e+04   -3.50116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80057e+04   -2.83499e+06    5.30455e+05   -2.30453e+06    4.46209e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99070e+02   -2.12144e+02    4.36985e+00    3.96511e-06

           Step           Time
      245195000   490390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36663e+03    2.26208e+04    1.60228e+04    1.33097e+03   -3.90378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94871e+03    1.49451e+05    4.71101e+05   -2.72430e+04   -3.49778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80381e+04   -2.83504e+06    5.26847e+05   -2.30820e+06    4.46232e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97037e+02   -2.12395e+02   -8.29150e+01    3.82251e-06

           Step           Time
      245200000   490400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53985e+03    2.29816e+04    1.59335e+04    1.35067e+03   -3.98932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85817e+03    1.49189e+05    4.79540e+05   -2.71896e+04   -3.50653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81001e+04   -2.83522e+06    5.28770e+05   -2.30645e+06    4.46322e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98120e+02   -2.11565e+02    7.34455e+01    3.78716e-06

           Step           Time
      245205000   490410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08726e+03    2.29438e+04    1.60179e+04    1.33497e+03   -4.01323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81873e+03    1.50226e+05    4.78853e+05   -2.72524e+04   -3.50904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80374e+04   -2.83799e+06    5.27072e+05   -2.31091e+06    4.46387e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97163e+02   -2.12542e+02    1.11506e+02    3.75566e-06

           Step           Time
      245210000   490420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28623e+03    2.31588e+04    1.61507e+04    1.32097e+03   -3.96957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84661e+03    1.49664e+05    4.75420e+05   -2.71937e+04   -3.50206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82400e+04   -2.83414e+06    5.31344e+05   -2.30280e+06    4.46410e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99572e+02   -2.11629e+02   -2.56330e+01    3.78612e-06

           Step           Time
      245215000   490430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14046e+03    2.25497e+04    1.58767e+04    1.35485e+03   -3.86485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86146e+03    1.50003e+05    4.77608e+05   -2.71953e+04   -3.50655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80928e+04   -2.83712e+06    5.26648e+05   -2.31047e+06    4.46462e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96924e+02   -2.11654e+02    6.20926e+00    3.81335e-06

           Step           Time
      245220000   490440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19494e+03    2.27463e+04    1.60904e+04    1.43835e+03   -3.83169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85122e+03    1.49828e+05    4.74494e+05   -2.72403e+04   -3.50157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80736e+04   -2.83492e+06    5.30889e+05   -2.30403e+06    4.46486e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99315e+02   -2.12354e+02   -5.61983e+01    3.87404e-06

           Step           Time
      245225000   490450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46305e+03    2.28904e+04    1.58186e+04    1.40034e+03   -3.88598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81233e+03    1.49294e+05    4.77644e+05   -2.71950e+04   -3.50602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80107e+04   -2.83677e+06    5.27754e+05   -2.30901e+06    4.46561e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97547e+02   -2.11648e+02   -3.96061e+00    3.88388e-06

           Step           Time
      245230000   490460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06523e+03    2.29399e+04    1.59923e+04    1.47782e+03   -3.86579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95408e+03    1.49935e+05    4.74522e+05   -2.72287e+04   -3.49986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81076e+04   -2.83296e+06    5.26593e+05   -2.30637e+06    4.46633e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96893e+02   -2.12173e+02    2.51455e+01    3.77431e-06

           Step           Time
      245235000   490470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17647e+03    2.25066e+04    1.60081e+04    1.33379e+03   -3.90585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90245e+03    1.50397e+05    4.73883e+05   -2.71773e+04   -3.50160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79535e+04   -2.83552e+06    5.27412e+05   -2.30811e+06    4.46660e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97355e+02   -2.11374e+02   -6.03917e+01    3.75269e-06

           Step           Time
      245240000   490480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19012e+03    2.26994e+04    1.59898e+04    1.35688e+03   -3.92028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80285e+03    1.49887e+05    4.76866e+05   -2.71821e+04   -3.50185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79330e+04   -2.83322e+06    5.29606e+05   -2.30362e+06    4.46660e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98592e+02   -2.11448e+02    3.83272e+01    3.86587e-06

           Step           Time
      245245000   490490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01293e+03    2.27309e+04    1.59461e+04    1.34072e+03   -3.78373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82637e+03    1.50070e+05    4.74364e+05   -2.72314e+04   -3.50134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79605e+04   -2.83510e+06    5.28757e+05   -2.30635e+06    4.46705e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98113e+02   -2.12214e+02   -9.24213e+00    3.95090e-06

           Step           Time
      245250000   490500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05353e+03    2.24036e+04    1.59462e+04    1.28262e+03   -3.97650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96467e+03    1.49740e+05    4.76377e+05   -2.72097e+04   -3.50635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78450e+04   -2.83892e+06    5.25826e+05   -2.31310e+06    4.46815e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96461e+02   -2.11877e+02    2.72372e+01    3.83236e-06

           Step           Time
      245255000   490510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03323e+03    2.25020e+04    1.58779e+04    1.43575e+03   -3.94258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85755e+03    1.49749e+05    4.76798e+05   -2.72525e+04   -3.50431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78827e+04   -2.83637e+06    5.26748e+05   -2.30962e+06    4.46839e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96980e+02   -2.12543e+02    6.59710e+01    3.74599e-06

           Step           Time
      245260000   490520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24371e+03    2.24730e+04    1.61625e+04    1.43379e+03   -3.81573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92777e+03    1.49989e+05    4.73026e+05   -2.71908e+04   -3.50095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79342e+04   -2.83576e+06    5.28810e+05   -2.30695e+06    4.46948e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98143e+02   -2.11584e+02   -3.63510e+01    3.81692e-06

           Step           Time
      245265000   490530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13298e+03    2.30474e+04    1.59173e+04    1.42405e+03   -3.86008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96958e+03    1.49341e+05    4.74495e+05   -2.72103e+04   -3.50293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78417e+04   -2.83683e+06    5.28038e+05   -2.30879e+06    4.46962e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97708e+02   -2.11887e+02   -5.42633e+01    3.77512e-06

           Step           Time
      245270000   490540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00788e+03    2.28158e+04    1.61148e+04    1.33138e+03   -3.93265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05645e+03    1.50097e+05    4.76254e+05   -2.72096e+04   -3.50580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78788e+04   -2.83739e+06    5.29448e+05   -2.30794e+06    4.46970e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98503e+02   -2.11876e+02    6.08603e+01    3.80544e-06

           Step           Time
      245275000   490550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20138e+03    2.30006e+04    1.58826e+04    1.34052e+03   -3.74898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81109e+03    1.49557e+05    4.76393e+05   -2.72279e+04   -3.50002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80667e+04   -2.83174e+06    5.28314e+05   -2.30343e+06    4.47086e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97863e+02   -2.12160e+02    6.01340e+01    3.85722e-06

           Step           Time
      245280000   490560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20318e+03    2.27787e+04    1.60693e+04    1.34976e+03   -4.02521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84157e+03    1.49853e+05    4.76558e+05   -2.71864e+04   -3.50288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79300e+04   -2.83450e+06    5.28131e+05   -2.30637e+06    4.47161e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97760e+02   -2.11515e+02    5.53883e+01    3.89408e-06

           Step           Time
      245285000   490570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05420e+03    2.27198e+04    1.61353e+04    1.42138e+03   -3.91459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91720e+03    1.49357e+05    4.78920e+05   -2.72382e+04   -3.50734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77933e+04   -2.83718e+06    5.30364e+05   -2.30681e+06    4.47179e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99020e+02   -2.12320e+02    1.05724e+02    3.89337e-06

           Step           Time
      245290000   490580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43236e+03    2.28538e+04    1.61480e+04    1.41710e+03   -3.92752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86825e+03    1.49581e+05    4.76366e+05   -2.71866e+04   -3.50219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80817e+04   -2.83355e+06    5.29302e+05   -2.30425e+06    4.47267e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98420e+02   -2.11518e+02   -2.35795e+01    3.80381e-06

           Step           Time
      245295000   490590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02498e+03    2.28313e+04    1.60344e+04    1.37224e+03   -3.85532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88499e+03    1.49836e+05    4.77060e+05   -2.71958e+04   -3.50582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78395e+04   -2.83699e+06    5.27452e+05   -2.30954e+06    4.47326e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97378e+02   -2.11661e+02    1.61680e+01    3.96109e-06

           Step           Time
      245300000   490600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15184e+03    2.23924e+04    1.58776e+04    1.33344e+03   -3.84897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90804e+03    1.49632e+05    4.76013e+05   -2.72662e+04   -3.50672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80980e+04   -2.83943e+06    5.30068e+05   -2.30936e+06    4.47354e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98852e+02   -2.12757e+02    2.81590e+00    3.71202e-06

           Step           Time
      245305000   490610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32051e+03    2.27896e+04    1.59689e+04    1.42448e+03   -3.87910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89303e+03    1.49662e+05    4.77135e+05   -2.72170e+04   -3.50464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78949e+04   -2.83565e+06    5.29269e+05   -2.30638e+06    4.47428e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98402e+02   -2.11990e+02    3.01014e+01    3.88244e-06

           Step           Time
      245310000   490620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27345e+03    2.25025e+04    1.59162e+04    1.26944e+03   -4.03205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90417e+03    1.49640e+05    4.72311e+05   -2.71993e+04   -3.49933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81513e+04   -2.83559e+06    5.26783e+05   -2.30880e+06    4.47488e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97000e+02   -2.11715e+02   -9.24450e+01    3.90134e-06

Writing checkpoint, step 245311700 at Mon Aug 25 17:52:57 2025


           Step           Time
      245315000   490630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37525e+03    2.25377e+04    1.62154e+04    1.39929e+03   -3.95726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94024e+03    1.49664e+05    4.74343e+05   -2.72727e+04   -3.50156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78969e+04   -2.83542e+06    5.29373e+05   -2.30605e+06    4.47537e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98461e+02   -2.12858e+02   -5.14350e+00    3.91618e-06

           Step           Time
      245320000   490640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18759e+03    2.27417e+04    1.61207e+04    1.40854e+03   -3.94372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.77442e+03    1.49919e+05    4.76255e+05   -2.72375e+04   -3.50400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79441e+04   -2.83583e+06    5.26840e+05   -2.30899e+06    4.47562e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97032e+02   -2.12309e+02    7.48771e+00    3.97115e-06

           Step           Time
      245325000   490650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26182e+03    2.29407e+04    1.61861e+04    1.34598e+03   -3.90210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84891e+03    1.49544e+05    4.70310e+05   -2.71940e+04   -3.49910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78423e+04   -2.83692e+06    5.26086e+05   -2.31083e+06    4.47692e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96607e+02   -2.11633e+02   -1.38767e+02    3.74668e-06

           Step           Time
      245330000   490660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18157e+03    2.26793e+04    1.57934e+04    1.36687e+03   -3.89467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80452e+03    1.49915e+05    4.75468e+05   -2.72389e+04   -3.50071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78522e+04   -2.83378e+06    5.29155e+05   -2.30463e+06    4.47641e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98338e+02   -2.12332e+02   -1.56568e+01    4.01129e-06

           Step           Time
      245335000   490670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28164e+03    2.26205e+04    1.61681e+04    1.46112e+03   -3.82804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88779e+03    1.49631e+05    4.78474e+05   -2.72554e+04   -3.50791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79358e+04   -2.83753e+06    5.30468e+05   -2.30706e+06    4.47705e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99078e+02   -2.12590e+02    3.06822e+01    3.80575e-06

           Step           Time
      245340000   490680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16170e+03    2.26090e+04    1.59533e+04    1.34680e+03   -3.92329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91898e+03    1.50137e+05    4.76099e+05   -2.72091e+04   -3.50546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79680e+04   -2.83740e+06    5.28962e+05   -2.30843e+06    4.47774e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98229e+02   -2.11869e+02    8.07498e+00    3.94951e-06

           Step           Time
      245345000   490690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15143e+03    2.25732e+04    1.60794e+04    1.40773e+03   -3.91441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82459e+03    1.49533e+05    4.75553e+05   -2.71966e+04   -3.50213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78842e+04   -2.83523e+06    5.29393e+05   -2.30584e+06    4.47805e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98472e+02   -2.11674e+02    3.34535e+00    3.80483e-06

           Step           Time
      245350000   490700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01308e+03    2.27622e+04    1.61657e+04    1.33658e+03   -3.88537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94912e+03    1.49452e+05    4.76911e+05   -2.72395e+04   -3.50641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79078e+04   -2.83804e+06    5.29049e+05   -2.30899e+06    4.47888e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98278e+02   -2.12341e+02    5.79995e+01    3.92420e-06

           Step           Time
      245355000   490710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07602e+03    2.29162e+04    1.60960e+04    1.41228e+03   -3.99534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93917e+03    1.49730e+05    4.80421e+05   -2.72300e+04   -3.50942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79809e+04   -2.83707e+06    5.28323e+05   -2.30875e+06    4.47997e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97868e+02   -2.12193e+02    1.08223e+02    3.86205e-06

           Step           Time
      245360000   490720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.94625e+03    2.28519e+04    1.59168e+04    1.26446e+03   -3.99393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89275e+03    1.49446e+05    4.78617e+05   -2.72657e+04   -3.51010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81017e+04   -2.84032e+06    5.29316e+05   -2.31100e+06    4.47971e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98428e+02   -2.12749e+02    9.73836e+01    3.82092e-06

           Step           Time
      245365000   490730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01661e+03    2.28202e+04    1.60905e+04    1.39562e+03   -4.05246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95949e+03    1.49527e+05    4.75408e+05   -2.72465e+04   -3.50185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78707e+04   -2.83506e+06    5.27801e+05   -2.30726e+06    4.48052e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97574e+02   -2.12450e+02    7.64637e+01    3.98319e-06

           Step           Time
      245370000   490740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14402e+03    2.27047e+04    1.60798e+04    1.30643e+03   -3.96700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00155e+03    1.49277e+05    4.73931e+05   -2.72226e+04   -3.50171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82386e+04   -2.83622e+06    5.29834e+05   -2.30638e+06    4.48088e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98720e+02   -2.12078e+02   -4.53184e+01    3.87419e-06

           Step           Time
      245375000   490750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98010e+03    2.29425e+04    1.59926e+04    1.40148e+03   -3.93968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96138e+03    1.49585e+05    4.75044e+05   -2.72040e+04   -3.49957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80793e+04   -2.83273e+06    5.30733e+05   -2.30199e+06    4.48178e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99227e+02   -2.11788e+02    1.60476e+01    3.92696e-06

           Step           Time
      245380000   490760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99250e+03    2.27603e+04    1.58545e+04    1.37437e+03   -3.91262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91712e+03    1.50112e+05    4.76786e+05   -2.72599e+04   -3.50582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78270e+04   -2.83737e+06    5.30704e+05   -2.30667e+06    4.48171e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99211e+02   -2.12659e+02    4.15968e+01    3.84908e-06

           Step           Time
      245385000   490770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16056e+03    2.24336e+04    1.59922e+04    1.46063e+03   -3.97999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88031e+03    1.49831e+05    4.77736e+05   -2.72589e+04   -3.50726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79376e+04   -2.83807e+06    5.29389e+05   -2.30868e+06    4.48258e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98470e+02   -2.12644e+02    1.31392e+02    3.80753e-06

           Step           Time
      245390000   490780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15734e+03    2.24627e+04    1.59463e+04    1.39379e+03   -3.83012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89322e+03    1.50009e+05    4.74598e+05   -2.72381e+04   -3.50335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79963e+04   -2.83696e+06    5.29391e+05   -2.30757e+06    4.48300e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98471e+02   -2.12319e+02   -5.30192e+01    3.87906e-06

           Step           Time
      245395000   490790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99496e+03    2.27368e+04    1.58955e+04    1.40412e+03   -3.90029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85529e+03    1.49736e+05    4.77604e+05   -2.72167e+04   -3.51101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78845e+04   -2.84202e+06    5.25931e+05   -2.31608e+06    4.48370e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96520e+02   -2.11986e+02   -3.26546e+01    3.80577e-06

           Step           Time
      245400000   490800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13053e+03    2.27410e+04    1.58974e+04    1.33755e+03   -3.93452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85519e+03    1.49824e+05    4.75175e+05   -2.71934e+04   -3.50208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80264e+04   -2.83522e+06    5.28227e+05   -2.30699e+06    4.48398e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97814e+02   -2.11623e+02   -2.23123e+01    3.83525e-06

           Step           Time
      245405000   490810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07384e+03    2.29475e+04    1.59801e+04    1.32946e+03   -3.86253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82715e+03    1.49496e+05    4.74616e+05   -2.72111e+04   -3.50118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77691e+04   -2.83522e+06    5.28303e+05   -2.30691e+06    4.48476e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97857e+02   -2.11900e+02   -4.66101e+01    3.82591e-06

           Step           Time
      245410000   490820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19852e+03    2.23129e+04    1.62539e+04    1.35262e+03   -3.94355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91812e+03    1.50005e+05    4.76895e+05   -2.72532e+04   -3.50518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80984e+04   -2.83635e+06    5.28962e+05   -2.30738e+06    4.48540e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98229e+02   -2.12554e+02    4.82848e+01    3.90867e-06

           Step           Time
      245415000   490830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23287e+03    2.25171e+04    1.61500e+04    1.33920e+03   -3.80623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87527e+03    1.49771e+05    4.76495e+05   -2.72757e+04   -3.50428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79458e+04   -2.83603e+06    5.26835e+05   -2.30920e+06    4.48580e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97029e+02   -2.12905e+02    1.62142e+01    3.85595e-06

           Step           Time
      245420000   490840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.95812e+03    2.25382e+04    1.59380e+04    1.41764e+03   -3.92252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97530e+03    1.50104e+05    4.75828e+05   -2.72776e+04   -3.50579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77606e+04   -2.83847e+06    5.29098e+05   -2.30937e+06    4.48656e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98306e+02   -2.12935e+02    6.61039e+01    3.86828e-06

           Step           Time
      245425000   490850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00278e+03    2.25122e+04    1.59506e+04    1.32765e+03   -3.98408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83844e+03    1.49957e+05    4.77266e+05   -2.72594e+04   -3.50432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79636e+04   -2.83575e+06    5.26546e+05   -2.30920e+06    4.48698e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96867e+02   -2.12652e+02    5.35572e+01    3.98684e-06

           Step           Time
      245430000   490860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01426e+03    2.26750e+04    1.58385e+04    1.41776e+03   -3.84562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87929e+03    1.49586e+05    4.73584e+05   -2.71964e+04   -3.50076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79881e+04   -2.83582e+06    5.28817e+05   -2.30701e+06    4.48749e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98147e+02   -2.11670e+02   -5.22653e+01    3.76207e-06

           Step           Time
      245435000   490870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32311e+03    2.20890e+04    1.58953e+04    1.25235e+03   -3.81742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00036e+03    1.50215e+05    4.73682e+05   -2.72516e+04   -3.50410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77827e+04   -2.83893e+06    5.30748e+05   -2.30818e+06    4.48768e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99236e+02   -2.12530e+02   -2.60304e+01    3.84362e-06

           Step           Time
      245440000   490880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32959e+03    2.25533e+04    1.60654e+04    1.46240e+03   -3.97307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92594e+03    1.49882e+05    4.74306e+05   -2.72471e+04   -3.50095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81748e+04   -2.83447e+06    5.27466e+05   -2.30700e+06    4.48920e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97385e+02   -2.12459e+02   -5.04814e+01    3.96952e-06

           Step           Time
      245445000   490890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10795e+03    2.30238e+04    1.58426e+04    1.41551e+03   -3.91774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89492e+03    1.50309e+05    4.74654e+05   -2.72300e+04   -3.50261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79909e+04   -2.83552e+06    5.28531e+05   -2.30699e+06    4.48944e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97986e+02   -2.12194e+02    1.21611e+01    3.93410e-06

           Step           Time
      245450000   490900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.87927e+03    2.24850e+04    1.59267e+04    1.42449e+03   -3.90613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07488e+03    1.50109e+05    4.74142e+05   -2.71997e+04   -3.50210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79345e+04   -2.83623e+06    5.27425e+05   -2.30880e+06    4.48986e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97362e+02   -2.11722e+02    1.78028e+01    3.89594e-06

           Step           Time
      245455000   490910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.87671e+03    2.30646e+04    1.60345e+04    1.43901e+03   -3.89189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92422e+03    1.49358e+05    4.77357e+05   -2.72365e+04   -3.50466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79901e+04   -2.83574e+06    5.30303e+05   -2.30544e+06    4.49019e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98985e+02   -2.12294e+02    5.36550e+01    3.86627e-06

           Step           Time
      245460000   490920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27581e+03    2.32568e+04    1.59826e+04    1.33596e+03   -3.81726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93879e+03    1.49099e+05    4.72534e+05   -2.72044e+04   -3.49662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78770e+04   -2.83234e+06    5.30512e+05   -2.30183e+06    4.49065e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99103e+02   -2.11795e+02   -3.56697e+01    3.90592e-06

           Step           Time
      245465000   490930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30540e+03    2.25430e+04    1.58449e+04    1.46773e+03   -3.82543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93489e+03    1.49628e+05    4.74410e+05   -2.71992e+04   -3.50169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80276e+04   -2.83555e+06    5.28160e+05   -2.30739e+06    4.49120e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97777e+02   -2.11713e+02   -6.28972e+01    3.95067e-06

           Step           Time
      245470000   490940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08035e+03    2.29973e+04    1.60283e+04    1.36993e+03   -3.92512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96779e+03    1.49383e+05    4.74037e+05   -2.71880e+04   -3.49783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80151e+04   -2.83206e+06    5.28930e+05   -2.30313e+06    4.49224e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98211e+02   -2.11540e+02    4.20337e+01    3.93402e-06

           Step           Time
      245475000   490950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19033e+03    2.31635e+04    1.60543e+04    1.38276e+03   -3.99160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96567e+03    1.49700e+05    4.75117e+05   -2.72811e+04   -3.50513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79104e+04   -2.83792e+06    5.29224e+05   -2.30870e+06    4.49317e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98377e+02   -2.12990e+02    5.70662e+00    3.87636e-06

           Step           Time
      245480000   490960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26065e+03    2.24902e+04    1.58915e+04    1.37677e+03   -3.84362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99215e+03    1.49645e+05    4.73458e+05   -2.72348e+04   -3.49994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79982e+04   -2.83490e+06    5.28604e+05   -2.30630e+06    4.49350e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98027e+02   -2.12268e+02   -5.90270e+01    3.94747e-06

           Step           Time
      245485000   490970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24204e+03    2.26494e+04    1.59224e+04    1.34016e+03   -3.74127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.77623e+03    1.49858e+05    4.73702e+05   -2.72101e+04   -3.50097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80469e+04   -2.83538e+06    5.29808e+05   -2.30558e+06    4.49399e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98706e+02   -2.11883e+02   -4.71873e+01    3.85643e-06

           Step           Time
      245490000   490980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33327e+03    2.30633e+04    1.60091e+04    1.38681e+03   -3.92833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.74022e+03    1.49299e+05    4.75449e+05   -2.71684e+04   -3.50359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81335e+04   -2.83627e+06    5.28364e+05   -2.30790e+06    4.49462e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97892e+02   -2.11235e+02   -7.72506e+01    3.82758e-06

           Step           Time
      245495000   490990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02860e+03    2.26954e+04    1.60203e+04    1.43838e+03   -3.94918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00057e+03    1.49330e+05    4.74377e+05   -2.72181e+04   -3.50002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77937e+04   -2.83451e+06    5.29698e+05   -2.30481e+06    4.49479e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98644e+02   -2.12008e+02    5.91209e+00    3.85204e-06

           Step           Time
      245500000   491000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16816e+03    2.29623e+04    1.59158e+04    1.31093e+03   -3.83618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81421e+03    1.49495e+05    4.70964e+05   -2.71987e+04   -3.49706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79235e+04   -2.83454e+06    5.29527e+05   -2.30501e+06    4.49550e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98547e+02   -2.11707e+02   -1.64259e+02    4.00385e-06

           Step           Time
      245505000   491010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31083e+03    2.26746e+04    1.60013e+04    1.44840e+03   -3.96140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94592e+03    1.50312e+05    4.77165e+05   -2.72529e+04   -3.50389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79833e+04   -2.83426e+06    5.28849e+05   -2.30541e+06    4.49616e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98165e+02   -2.12549e+02    6.33937e+01    3.88456e-06

           Step           Time
      245510000   491020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08949e+03    2.27651e+04    1.61036e+04    1.43955e+03   -3.95619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88318e+03    1.49594e+05    4.72121e+05   -2.71941e+04   -3.49742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79504e+04   -2.83362e+06    5.28512e+05   -2.30511e+06    4.49629e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97975e+02   -2.11634e+02   -6.27554e+01    3.87690e-06

           Step           Time
      245515000   491030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18048e+03    2.31747e+04    1.58772e+04    1.34260e+03   -3.86727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91937e+03    1.49590e+05    4.77152e+05   -2.71805e+04   -3.50421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79734e+04   -2.83505e+06    5.28452e+05   -2.30660e+06    4.49739e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97941e+02   -2.11423e+02    6.01997e+01    3.71652e-06

           Step           Time
      245520000   491040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21910e+03    2.26211e+04    1.59374e+04    1.40052e+03   -3.83349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03005e+03    1.49957e+05    4.79321e+05   -2.72235e+04   -3.50443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79658e+04   -2.83303e+06    5.26963e+05   -2.30607e+06    4.49792e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97102e+02   -2.12093e+02    1.20329e+02    3.76524e-06

           Step           Time
      245525000   491050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30677e+03    2.27268e+04    1.59691e+04    1.45022e+03   -3.99164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91835e+03    1.49366e+05    4.76461e+05   -2.72198e+04   -3.50564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80911e+04   -2.83756e+06    5.28294e+05   -2.30926e+06    4.49874e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97852e+02   -2.12034e+02   -2.38243e+01    3.90998e-06

           Step           Time
      245530000   491060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30890e+03    2.27886e+04    1.60448e+04    1.28624e+03   -3.97271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94147e+03    1.49494e+05    4.75977e+05   -2.72621e+04   -3.50344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79069e+04   -2.83592e+06    5.27586e+05   -2.30834e+06    4.49968e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97453e+02   -2.12693e+02    2.89053e+01    3.81978e-06

           Step           Time
      245535000   491070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99572e+03    2.26119e+04    1.58033e+04    1.34497e+03   -3.75133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86378e+03    1.49501e+05    4.74713e+05   -2.72379e+04   -3.50187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81179e+04   -2.83591e+06    5.28740e+05   -2.30717e+06    4.49915e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98104e+02   -2.12316e+02    2.22719e+01    3.85520e-06

           Step           Time
      245540000   491080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02083e+03    2.30657e+04    1.60213e+04    1.33935e+03   -3.94226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94967e+03    1.49469e+05    4.77085e+05   -2.72740e+04   -3.50528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77816e+04   -2.83676e+06    5.30262e+05   -2.30650e+06    4.50012e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98962e+02   -2.12879e+02    4.93153e+01    3.83377e-06

           Step           Time
      245545000   491090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29565e+03    2.25710e+04    1.60136e+04    1.45264e+03   -3.92800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87034e+03    1.49719e+05    4.71428e+05   -2.72364e+04   -3.49873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80714e+04   -2.83547e+06    5.29676e+05   -2.30579e+06    4.50074e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98632e+02   -2.12293e+02   -1.30461e+02    3.91756e-06

           Step           Time
      245550000   491100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15225e+03    2.27415e+04    1.58116e+04    1.31032e+03   -4.00715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88265e+03    1.49755e+05    4.74663e+05   -2.72356e+04   -3.50251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78990e+04   -2.83654e+06    5.27905e+05   -2.30863e+06    4.50085e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97633e+02   -2.12281e+02   -2.15480e+01    3.81114e-06

           Step           Time
      245555000   491110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.95406e+03    2.28784e+04    1.60024e+04    1.41947e+03   -3.87631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87982e+03    1.49793e+05    4.76254e+05   -2.72141e+04   -3.50415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81375e+04   -2.83592e+06    5.29067e+05   -2.30686e+06    4.50165e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98288e+02   -2.11946e+02    8.28883e+00    3.86442e-06

           Step           Time
      245560000   491120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.89968e+03    2.24771e+04    1.60093e+04    1.44878e+03   -3.97341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07752e+03    1.50034e+05    4.77672e+05   -2.71983e+04   -3.50457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80493e+04   -2.83508e+06    5.30140e+05   -2.30494e+06    4.50215e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98893e+02   -2.11700e+02    6.74094e+01    3.87382e-06

           Step           Time
      245565000   491130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04200e+03    2.29252e+04    1.60986e+04    1.27627e+03   -3.90571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93335e+03    1.49822e+05    4.74378e+05   -2.72950e+04   -3.50262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79651e+04   -2.83638e+06    5.28086e+05   -2.30830e+06    4.50278e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97735e+02   -2.13206e+02    3.33356e+01    3.84329e-06

           Step           Time
      245570000   491140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01377e+03    2.32188e+04    1.60150e+04    1.33216e+03   -3.82792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04262e+03    1.49808e+05    4.76041e+05   -2.72133e+04   -3.50168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81304e+04   -2.83312e+06    5.27175e+05   -2.30595e+06    4.50344e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97221e+02   -2.11933e+02    4.46053e+01    3.62890e-06

           Step           Time
      245575000   491150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.89608e+03    2.27048e+04    1.58500e+04    1.36020e+03   -3.96230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87989e+03    1.49859e+05    4.74318e+05   -2.72321e+04   -3.50206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78510e+04   -2.83654e+06    5.28267e+05   -2.30827e+06    4.50344e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97837e+02   -2.12225e+02   -1.44470e+01    3.92100e-06

           Step           Time
      245580000   491160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32678e+03    2.30052e+04    1.58445e+04    1.25367e+03   -3.94070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85467e+03    1.49592e+05    4.74311e+05   -2.71953e+04   -3.50041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78550e+04   -2.83450e+06    5.28764e+05   -2.30574e+06    4.50407e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98117e+02   -2.11654e+02   -1.02766e+01    3.83327e-06

           Step           Time
      245585000   491170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20885e+03    2.25828e+04    1.59332e+04    1.40015e+03   -3.86241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93204e+03    1.49711e+05    4.75927e+05   -2.71954e+04   -3.50333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81062e+04   -2.83559e+06    5.26822e+05   -2.30876e+06    4.50496e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97022e+02   -2.11656e+02   -4.85049e+00    3.75667e-06

           Step           Time
      245590000   491180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07390e+03    2.32775e+04    1.60153e+04    1.37773e+03   -3.79356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80567e+03    1.49328e+05    4.74467e+05   -2.72116e+04   -3.49846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79253e+04   -2.83220e+06    5.29372e+05   -2.30282e+06    4.50513e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98460e+02   -2.11907e+02    4.88380e+01    3.72978e-06

           Step           Time
      245595000   491190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22619e+03    2.32156e+04    1.59141e+04    1.34399e+03   -3.87410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89022e+03    1.49615e+05    4.75661e+05   -2.72247e+04   -3.50267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82688e+04   -2.83464e+06    5.29700e+05   -2.30494e+06    4.50634e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98645e+02   -2.12111e+02    1.89712e+01    3.81065e-06

           Step           Time
      245600000   491200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24361e+03    2.23998e+04    1.59803e+04    1.36132e+03   -3.82305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89453e+03    1.50126e+05    4.77760e+05   -2.72204e+04   -3.51099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80394e+04   -2.84123e+06    5.28735e+05   -2.31250e+06    4.50602e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98101e+02   -2.12044e+02    3.85210e+01    3.74829e-06

           Step           Time
      245605000   491210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37341e+03    2.26420e+04    1.61368e+04    1.37472e+03   -3.95031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86950e+03    1.50056e+05    4.76434e+05   -2.71866e+04   -3.50465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80977e+04   -2.83581e+06    5.31251e+05   -2.30455e+06    4.50684e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99519e+02   -2.11518e+02   -4.50699e+00    3.93267e-06

           Step           Time
      245610000   491220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.91071e+03    2.27773e+04    1.59372e+04    1.37956e+03   -3.87533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91029e+03    1.50058e+05    4.75830e+05   -2.72063e+04   -3.50459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81502e+04   -2.83672e+06    5.27634e+05   -2.30909e+06    4.50743e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97480e+02   -2.11825e+02   -4.27680e+00    3.92450e-06

           Step           Time
      245615000   491230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14742e+03    2.26016e+04    1.58902e+04    1.37754e+03   -3.88626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92977e+03    1.50018e+05    4.74754e+05   -2.72346e+04   -3.50406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80569e+04   -2.83741e+06    5.29825e+05   -2.30758e+06    4.50800e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98716e+02   -2.12265e+02   -5.69919e+01    3.83968e-06

           Step           Time
      245620000   491240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01598e+03    2.33195e+04    1.61870e+04    1.50117e+03   -3.98447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03832e+03    1.49920e+05    4.76934e+05   -2.72645e+04   -3.50469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80081e+04   -2.83502e+06    5.30196e+05   -2.30482e+06    4.50897e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98925e+02   -2.12731e+02    8.97982e+01    3.80686e-06

           Step           Time
      245625000   491250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09667e+03    2.27287e+04    1.59815e+04    1.46741e+03   -3.91623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96317e+03    1.50178e+05    4.71534e+05   -2.71981e+04   -3.49740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79929e+04   -2.83358e+06    5.29838e+05   -2.30374e+06    4.50895e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98723e+02   -2.11697e+02   -6.13015e+01    3.94250e-06

           Step           Time
      245630000   491260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24139e+03    2.27445e+04    1.58461e+04    1.35456e+03   -3.87333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.76326e+03    1.50009e+05    4.75286e+05   -2.72335e+04   -3.50343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79207e+04   -2.83637e+06    5.26324e+05   -2.31005e+06    4.50943e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96741e+02   -2.12248e+02   -3.46622e+01    3.85051e-06

           Step           Time
      245635000   491270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96078e+03    2.27493e+04    1.59251e+04    1.31506e+03   -3.96005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.70302e+03    1.49743e+05    4.77124e+05   -2.72834e+04   -3.50777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78165e+04   -2.83968e+06    5.27291e+05   -2.31239e+06    4.51052e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97286e+02   -2.13026e+02    2.59107e+01    3.77717e-06

           Step           Time
      245640000   491280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.85877e+03    2.27710e+04    1.59661e+04    1.43263e+03   -3.83250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.77973e+03    1.49609e+05    4.78690e+05   -2.72278e+04   -3.50793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81215e+04   -2.83776e+06    5.27390e+05   -2.31037e+06    4.51126e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97342e+02   -2.12159e+02    6.79356e+01    3.64796e-06

           Step           Time
      245645000   491290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17792e+03    2.29878e+04    1.58159e+04    1.40765e+03   -3.90083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82185e+03    1.49468e+05    4.76733e+05   -2.72884e+04   -3.50699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79113e+04   -2.83885e+06    5.28096e+05   -2.31075e+06    4.51161e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97741e+02   -2.13103e+02    1.47347e+01    3.76108e-06

           Step           Time
      245650000   491300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25422e+03    2.25078e+04    1.60610e+04    1.39078e+03   -3.90772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84324e+03    1.49530e+05    4.75706e+05   -2.71705e+04   -3.50558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81176e+04   -2.83825e+06    5.28292e+05   -2.30996e+06    4.51223e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97851e+02   -2.11268e+02   -7.14227e+01    3.78840e-06

           Step           Time
      245655000   491310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.78748e+03    2.26578e+04    1.60904e+04    1.43471e+03   -4.00015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04463e+03    1.49736e+05    4.73912e+05   -2.71985e+04   -3.50097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79416e+04   -2.83557e+06    5.30844e+05   -2.30472e+06    4.51234e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99290e+02   -2.11704e+02   -1.81247e+01    3.79790e-06

           Step           Time
      245660000   491320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09480e+03    2.24339e+04    1.60519e+04    1.44789e+03   -3.83014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95195e+03    1.49727e+05    4.76173e+05   -2.72576e+04   -3.50495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80313e+04   -2.83713e+06    5.27598e+05   -2.30953e+06    4.51340e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97460e+02   -2.12623e+02    1.69624e+01    3.74888e-06

           Step           Time
      245665000   491330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.82273e+03    2.29561e+04    1.61969e+04    1.43843e+03   -3.95401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84173e+03    1.49747e+05    4.76305e+05   -2.71958e+04   -3.50286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77776e+04   -2.83493e+06    5.27982e+05   -2.30695e+06    4.51359e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97676e+02   -2.11661e+02    1.67772e+01    3.83264e-06

           Step           Time
      245670000   491340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04222e+03    2.28348e+04    1.61547e+04    1.32156e+03   -4.01158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00409e+03    1.49703e+05    4.74138e+05   -2.72396e+04   -3.50135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78744e+04   -2.83553e+06    5.31003e+05   -2.30453e+06    4.51424e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99379e+02   -2.12343e+02    1.49574e+01    3.71490e-06

           Step           Time
      245675000   491350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30477e+03    2.22173e+04    1.60313e+04    1.34825e+03   -3.95617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87679e+03    1.49945e+05    4.74037e+05   -2.72577e+04   -3.50299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82081e+04   -2.83723e+06    5.27998e+05   -2.30923e+06    4.51564e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97685e+02   -2.12624e+02   -5.10804e+01    3.72348e-06

Writing checkpoint, step 245677900 at Mon Aug 25 18:07:56 2025


           Step           Time
      245680000   491360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14954e+03    2.29691e+04    1.61001e+04    1.40963e+03   -3.90541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87329e+03    1.49560e+05    4.75523e+05   -2.72122e+04   -3.50156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79949e+04   -2.83410e+06    5.30100e+05   -2.30400e+06    4.51536e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98870e+02   -2.11916e+02   -5.06737e+00    3.80767e-06

           Step           Time
      245685000   491370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07142e+03    2.24710e+04    1.60872e+04    1.38867e+03   -3.85939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00153e+03    1.49647e+05    4.73883e+05   -2.72115e+04   -3.50338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78226e+04   -2.83808e+06    5.29225e+05   -2.30885e+06    4.51610e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98377e+02   -2.11905e+02   -2.52934e+01    3.80543e-06

           Step           Time
      245690000   491380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11666e+03    2.28028e+04    1.62016e+04    1.41317e+03   -3.94325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92565e+03    1.49213e+05    4.74125e+05   -2.72256e+04   -3.50005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77831e+04   -2.83463e+06    5.30288e+05   -2.30435e+06    4.51623e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98977e+02   -2.12124e+02   -5.34625e+01    3.86097e-06

           Step           Time
      245695000   491390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18706e+03    2.26380e+04    1.58707e+04    1.34291e+03   -4.01801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95055e+03    1.49426e+05    4.74562e+05   -2.71749e+04   -3.50096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.76287e+04   -2.83555e+06    5.27781e+05   -2.30777e+06    4.51698e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97563e+02   -2.11336e+02   -6.24941e+01    3.80725e-06

           Step           Time
      245700000   491400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10373e+03    2.26966e+04    1.59780e+04    1.40730e+03   -3.97810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97202e+03    1.49710e+05    4.73240e+05   -2.72288e+04   -3.50139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79800e+04   -2.83651e+06    5.31195e+05   -2.30532e+06    4.51764e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99488e+02   -2.12174e+02   -4.49945e+01    3.90490e-06

           Step           Time
      245705000   491410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27706e+03    2.28160e+04    1.61617e+04    1.33592e+03   -3.95320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91529e+03    1.49286e+05    4.76142e+05   -2.72161e+04   -3.50239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81874e+04   -2.83444e+06    5.28561e+05   -2.30588e+06    4.51815e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98003e+02   -2.11977e+02    3.79278e+01    3.78314e-06

           Step           Time
      245710000   491420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24172e+03    2.29934e+04    1.60771e+04    1.46796e+03   -3.92554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93912e+03    1.49512e+05    4.72719e+05   -2.72427e+04   -3.50061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79177e+04   -2.83591e+06    5.32368e+05   -2.30354e+06    4.51838e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.00149e+02   -2.12392e+02   -8.92285e+01    3.90951e-06

           Step           Time
      245715000   491430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10733e+03    2.28433e+04    1.62165e+04    1.39243e+03   -3.94263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94416e+03    1.49267e+05    4.76808e+05   -2.72081e+04   -3.50377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80525e+04   -2.83529e+06    5.29363e+05   -2.30593e+06    4.51950e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98455e+02   -2.11853e+02    5.77134e+01    3.81307e-06

           Step           Time
      245720000   491440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19708e+03    2.30269e+04    1.60010e+04    1.35865e+03   -3.98500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.67641e+03    1.49765e+05    4.74242e+05   -2.72125e+04   -3.50280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80077e+04   -2.83673e+06    5.29409e+05   -2.30732e+06    4.52042e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98481e+02   -2.11921e+02   -7.51775e+01    3.75473e-06

           Step           Time
      245725000   491450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07122e+03    2.30944e+04    1.60020e+04    1.48622e+03   -3.95636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91445e+03    1.49807e+05    4.74371e+05   -2.71526e+04   -3.49970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79702e+04   -2.83310e+06    5.26694e+05   -2.30640e+06    4.52078e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96950e+02   -2.10990e+02   -2.66406e+01    3.74190e-06

           Step           Time
      245730000   491460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15923e+03    2.31638e+04    1.61356e+04    1.36629e+03   -3.88787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.74735e+03    1.50168e+05    4.74013e+05   -2.72104e+04   -3.49865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81024e+04   -2.83189e+06    5.28866e+05   -2.30302e+06    4.52125e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98175e+02   -2.11888e+02   -2.60285e+01    3.82829e-06

           Step           Time
      245735000   491470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25144e+03    2.27504e+04    1.59919e+04    1.41184e+03   -3.85202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.67062e+03    1.49719e+05    4.76454e+05   -2.72182e+04   -3.50384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80301e+04   -2.83563e+06    5.26225e+05   -2.30940e+06    4.52166e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96685e+02   -2.12010e+02    4.58607e-01    3.76512e-06

           Step           Time
      245740000   491480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29076e+03    2.32579e+04    1.62043e+04    1.32316e+03   -3.95606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.73712e+03    1.49475e+05    4.74052e+05   -2.72140e+04   -3.50168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81854e+04   -2.83533e+06    5.29579e+05   -2.30575e+06    4.52184e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98577e+02   -2.11944e+02   -6.65979e+01    3.74763e-06

           Step           Time
      245745000   491490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24685e+03    2.25693e+04    1.59747e+04    1.41215e+03   -3.92978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94087e+03    1.49568e+05    4.71423e+05   -2.72492e+04   -3.49669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81571e+04   -2.83358e+06    5.26714e+05   -2.30687e+06    4.52254e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96961e+02   -2.12493e+02   -5.14414e+01    3.72917e-06

           Step           Time
      245750000   491500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18702e+03    2.30024e+04    1.59184e+04    1.33961e+03   -3.95514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78648e+03    1.49340e+05    4.76695e+05   -2.72159e+04   -3.50282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.76971e+04   -2.83502e+06    5.28210e+05   -2.30681e+06    4.52292e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97805e+02   -2.11973e+02    2.42993e+01    3.84928e-06

           Step           Time
      245755000   491510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20074e+03    2.30830e+04    1.61393e+04    1.42258e+03   -4.03038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82915e+03    1.49164e+05    4.71315e+05   -2.71518e+04   -3.49854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79728e+04   -2.83559e+06    5.28556e+05   -2.30704e+06    4.52340e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98000e+02   -2.10978e+02   -1.65001e+02    3.79056e-06

           Step           Time
      245760000   491520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21721e+03    2.28517e+04    1.58872e+04    1.32608e+03   -3.99115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00737e+03    1.49615e+05    4.74706e+05   -2.72568e+04   -3.50251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78816e+04   -2.83627e+06    5.27110e+05   -2.30916e+06    4.52379e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97184e+02   -2.12610e+02    1.63070e+01    3.76625e-06

           Step           Time
      245765000   491530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05631e+03    2.23796e+04    1.59534e+04    1.45985e+03   -3.97169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93429e+03    1.49673e+05    4.76113e+05   -2.72140e+04   -3.50252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80995e+04   -2.83503e+06    5.27411e+05   -2.30762e+06    4.52441e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97355e+02   -2.11944e+02    4.11614e+01    3.81459e-06

           Step           Time
      245770000   491540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02632e+03    2.28748e+04    1.59465e+04    1.36511e+03   -3.94378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11571e+03    1.49732e+05    4.73854e+05   -2.72081e+04   -3.50042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79600e+04   -2.83470e+06    5.30054e+05   -2.30464e+06    4.52504e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98844e+02   -2.11852e+02   -4.35129e+00    3.83505e-06

           Step           Time
      245775000   491550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31212e+03    2.27436e+04    1.61507e+04    1.35952e+03   -3.86208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91406e+03    1.49875e+05    4.72276e+05   -2.72167e+04   -3.50141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79361e+04   -2.83692e+06    5.28594e+05   -2.30833e+06    4.52580e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98022e+02   -2.11987e+02   -1.25836e+02    3.77375e-06

           Step           Time
      245780000   491560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21616e+03    2.28665e+04    1.60588e+04    1.38963e+03   -3.97504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82084e+03    1.49580e+05    4.75507e+05   -2.71941e+04   -3.50445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80207e+04   -2.83716e+06    5.29071e+05   -2.30809e+06    4.52606e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98290e+02   -2.11635e+02   -6.28505e+01    3.80948e-06

           Step           Time
      245785000   491570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16690e+03    2.28842e+04    1.60504e+04    1.31829e+03   -3.93221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93323e+03    1.49177e+05    4.78098e+05   -2.72018e+04   -3.50668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79131e+04   -2.83727e+06    5.28819e+05   -2.30845e+06    4.52636e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98148e+02   -2.11754e+02    5.50230e+01    3.72161e-06

           Step           Time
      245790000   491580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16906e+03    2.30045e+04    1.61352e+04    1.43974e+03   -3.88835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87995e+03    1.48883e+05    4.75275e+05   -2.72203e+04   -3.50176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81786e+04   -2.83490e+06    5.28357e+05   -2.30654e+06    4.52683e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97888e+02   -2.12043e+02    6.15336e+00    3.76346e-06

           Step           Time
      245795000   491590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29964e+03    2.27496e+04    1.60546e+04    1.34335e+03   -3.97989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.74899e+03    1.49895e+05    4.78000e+05   -2.72318e+04   -3.50773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80606e+04   -2.83779e+06    5.28467e+05   -2.30932e+06    4.52758e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97950e+02   -2.12222e+02    6.32350e+01    3.83915e-06

           Step           Time
      245800000   491600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.95756e+03    2.25736e+04    1.59490e+04    1.39695e+03   -3.95793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79422e+03    1.49648e+05    4.76484e+05   -2.72157e+04   -3.50623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77277e+04   -2.83887e+06    5.29267e+05   -2.30961e+06    4.52784e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98401e+02   -2.11970e+02   -4.66017e-01    3.72296e-06

           Step           Time
      245805000   491610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03521e+03    2.26147e+04    1.59925e+04    1.32313e+03   -3.86563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88152e+03    1.50050e+05    4.73661e+05   -2.72122e+04   -3.50422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80690e+04   -2.83867e+06    5.28817e+05   -2.30985e+06    4.52811e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98147e+02   -2.11917e+02   -7.11520e+01    3.70889e-06

           Step           Time
      245810000   491620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24712e+03    2.32043e+04    1.60322e+04    1.40832e+03   -3.86150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.72427e+03    1.49178e+05    4.72188e+05   -2.72524e+04   -3.49816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79050e+04   -2.83439e+06    5.30591e+05   -2.30380e+06    4.52823e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99147e+02   -2.12542e+02   -1.00201e+02    3.74426e-06

           Step           Time
      245815000   491630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.91901e+03    2.29173e+04    1.59771e+04    1.34251e+03   -4.05176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91702e+03    1.50234e+05    4.76892e+05   -2.72782e+04   -3.50475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79788e+04   -2.83590e+06    5.27547e+05   -2.30835e+06    4.52951e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97431e+02   -2.12944e+02    1.21664e+02    3.86600e-06

           Step           Time
      245820000   491640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17570e+03    2.25888e+04    1.59271e+04    1.36366e+03   -3.85153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98947e+03    1.49858e+05    4.75570e+05   -2.72253e+04   -3.50087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79826e+04   -2.83349e+06    5.28826e+05   -2.30466e+06    4.52954e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98152e+02   -2.12121e+02    5.12926e+01    3.72025e-06

           Step           Time
      245825000   491650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10097e+03    2.26629e+04    1.58507e+04    1.44721e+03   -3.96995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82708e+03    1.49670e+05    4.76699e+05   -2.71592e+04   -3.50598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77333e+04   -2.83812e+06    5.27056e+05   -2.31106e+06    4.53015e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97154e+02   -2.11093e+02   -4.61628e+01    3.77851e-06

           Step           Time
      245830000   491660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18356e+03    2.33607e+04    1.61502e+04    1.33749e+03   -3.95734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88246e+03    1.49140e+05    4.74011e+05   -2.72732e+04   -3.50039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78958e+04   -2.83466e+06    5.29936e+05   -2.30472e+06    4.53091e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98778e+02   -2.12867e+02   -1.52237e+01    3.87460e-06

           Step           Time
      245835000   491670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.95631e+03    2.29091e+04    1.61079e+04    1.38352e+03   -4.05518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96946e+03    1.49309e+05    4.73785e+05   -2.72053e+04   -3.50107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80615e+04   -2.83585e+06    5.28285e+05   -2.30756e+06    4.53091e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97847e+02   -2.11809e+02   -2.91745e+01    3.80037e-06

           Step           Time
      245840000   491680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14629e+03    2.25131e+04    1.59291e+04    1.36767e+03   -3.90349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81776e+03    1.49365e+05    4.78120e+05   -2.72248e+04   -3.50944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77189e+04   -2.84059e+06    5.26144e+05   -2.31445e+06    4.53165e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96640e+02   -2.12112e+02    4.01740e+00    3.70978e-06

           Step           Time
      245845000   491690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00474e+03    2.32221e+04    1.59311e+04    1.24249e+03   -3.79023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94555e+03    1.49479e+05    4.75269e+05   -2.71784e+04   -3.50325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81474e+04   -2.83598e+06    5.29823e+05   -2.30615e+06    4.53210e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98714e+02   -2.11390e+02   -1.77926e+01    3.76101e-06

           Step           Time
      245850000   491700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11935e+03    2.27641e+04    1.58148e+04    1.39470e+03   -3.99467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94995e+03    1.49294e+05    4.74242e+05   -2.71901e+04   -3.50289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79383e+04   -2.83755e+06    5.28638e+05   -2.30892e+06    4.53268e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98046e+02   -2.11572e+02   -5.72032e+01    3.74433e-06

           Step           Time
      245855000   491710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15134e+03    2.28388e+04    1.60046e+04    1.34125e+03   -3.81615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98263e+03    1.49616e+05    4.74316e+05   -2.72595e+04   -3.50245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80923e+04   -2.83619e+06    5.27634e+05   -2.30855e+06    4.53345e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97480e+02   -2.12653e+02   -3.34163e+01    3.90740e-06

           Step           Time
      245860000   491720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14670e+03    2.28057e+04    1.59549e+04    1.42256e+03   -3.98694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93029e+03    1.49728e+05    4.76723e+05   -2.72813e+04   -3.50263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80166e+04   -2.83417e+06    5.29832e+05   -2.30434e+06    4.53388e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98719e+02   -2.12993e+02    6.94595e+01    3.99758e-06

           Step           Time
      245865000   491730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00663e+03    2.28078e+04    1.59340e+04    1.40351e+03   -3.91315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91070e+03    1.49558e+05    4.76096e+05   -2.72498e+04   -3.50214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81181e+04   -2.83447e+06    5.27854e+05   -2.30661e+06    4.53432e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97604e+02   -2.12502e+02    6.92216e+01    3.75771e-06

           Step           Time
      245870000   491740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27252e+03    2.27774e+04    1.60487e+04    1.34223e+03   -3.91947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78412e+03    1.49206e+05    4.74141e+05   -2.72183e+04   -3.50215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77472e+04   -2.83697e+06    5.28837e+05   -2.30813e+06    4.53431e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98159e+02   -2.12012e+02   -1.27885e+02    3.93079e-06

           Step           Time
      245875000   491750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17452e+03    2.22052e+04    1.59082e+04    1.24628e+03   -3.88368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05946e+03    1.49624e+05    4.74412e+05   -2.72371e+04   -3.50004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78411e+04   -2.83469e+06    5.27231e+05   -2.30746e+06    4.53528e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97253e+02   -2.12303e+02    1.19348e+01    3.73115e-06

           Step           Time
      245880000   491760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17289e+03    2.25300e+04    1.57701e+04    1.24883e+03   -3.85691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08590e+03    1.49494e+05    4.72965e+05   -2.72398e+04   -3.50098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81152e+04   -2.83669e+06    5.29787e+05   -2.30691e+06    4.53588e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98694e+02   -2.12346e+02    7.42202e+00    3.83939e-06

           Step           Time
      245885000   491770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.90650e+03    2.30924e+04    1.60077e+04    1.31284e+03   -3.87419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96539e+03    1.49154e+05    4.74738e+05   -2.72645e+04   -3.50186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78043e+04   -2.83601e+06    5.26796e+05   -2.30922e+06    4.53644e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97008e+02   -2.12731e+02    5.93358e+01    3.62717e-06

           Step           Time
      245890000   491780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23941e+03    2.30106e+04    1.59947e+04    1.38627e+03   -3.78857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92754e+03    1.49561e+05    4.75592e+05   -2.72733e+04   -3.50147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80950e+04   -2.83373e+06    5.30110e+05   -2.30362e+06    4.53684e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98876e+02   -2.12868e+02    6.40937e+01    3.87300e-06

           Step           Time
      245895000   491790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.90350e+03    2.30576e+04    1.59958e+04    1.28463e+03   -3.84108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.74834e+03    1.49368e+05    4.76101e+05   -2.72099e+04   -3.50278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78754e+04   -2.83550e+06    5.27546e+05   -2.30795e+06    4.53726e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97431e+02   -2.11880e+02    3.15615e+01    3.73939e-06

           Step           Time
      245900000   491800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.92796e+03    2.27284e+04    1.60506e+04    1.38043e+03   -3.97802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85680e+03    1.49587e+05    4.73551e+05   -2.72154e+04   -3.49949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81986e+04   -2.83440e+06    5.28364e+05   -2.30604e+06    4.53764e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97892e+02   -2.11966e+02   -5.95550e+00    3.96203e-06

           Step           Time
      245905000   491810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05041e+03    2.25744e+04    1.60388e+04    1.46569e+03   -3.89138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93817e+03    1.49426e+05    4.77047e+05   -2.72542e+04   -3.50499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80571e+04   -2.83654e+06    5.27730e+05   -2.30881e+06    4.53854e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97534e+02   -2.12570e+02    5.51455e+01    3.68192e-06

           Step           Time
      245910000   491820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14590e+03    2.25038e+04    1.59461e+04    1.36397e+03   -3.87834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78465e+03    1.49222e+05    4.76997e+05   -2.71659e+04   -3.50410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78926e+04   -2.83629e+06    5.28046e+05   -2.30825e+06    4.53907e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97712e+02   -2.11197e+02   -1.40353e+01    3.76432e-06

           Step           Time
      245915000   491830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19987e+03    2.27330e+04    1.60161e+04    1.34885e+03   -3.89046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97047e+03    1.49488e+05    4.76216e+05   -2.72065e+04   -3.50486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80457e+04   -2.83694e+06    5.29634e+05   -2.30730e+06    4.53979e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98608e+02   -2.11828e+02    4.86125e+01    3.74618e-06

           Step           Time
      245920000   491840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35411e+03    2.24531e+04    1.61199e+04    1.43197e+03   -3.84354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85927e+03    1.48734e+05    4.77754e+05   -2.72370e+04   -3.50550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77939e+04   -2.83708e+06    5.27572e+05   -2.30951e+06    4.53990e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97445e+02   -2.12302e+02    3.56478e+01    3.81043e-06

           Step           Time
      245925000   491850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04208e+03    2.27857e+04    1.58724e+04    1.21455e+03   -3.94776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92226e+03    1.49342e+05    4.74237e+05   -2.71980e+04   -3.50265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79192e+04   -2.83746e+06    5.26885e+05   -2.31058e+06    4.54074e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97058e+02   -2.11696e+02   -3.20300e+01    3.78306e-06

           Step           Time
      245930000   491860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00986e+03    2.28672e+04    1.57775e+04    1.29805e+03   -3.74712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95284e+03    1.49071e+05    4.74707e+05   -2.72428e+04   -3.50158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80286e+04   -2.83586e+06    5.29300e+05   -2.30656e+06    4.54114e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98419e+02   -2.12393e+02   -1.88999e+01    3.80562e-06

           Step           Time
      245935000   491870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09749e+03    2.27493e+04    1.60389e+04    1.26482e+03   -3.80591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91002e+03    1.49389e+05    4.76295e+05   -2.71840e+04   -3.50489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79799e+04   -2.83716e+06    5.28649e+05   -2.30851e+06    4.54209e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98052e+02   -2.11478e+02   -3.18581e+01    3.84830e-06

           Step           Time
      245940000   491880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30315e+03    2.25460e+04    1.59394e+04    1.38682e+03   -3.85289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09429e+03    1.49443e+05    4.76990e+05   -2.72528e+04   -3.50609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78347e+04   -2.83766e+06    5.30671e+05   -2.30699e+06    4.54252e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99193e+02   -2.12548e+02    4.93758e+01    3.76278e-06

           Step           Time
      245945000   491890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98823e+03    2.30081e+04    1.59136e+04    1.42887e+03   -3.93908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83458e+03    1.49742e+05    4.74662e+05   -2.71807e+04   -3.49925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81077e+04   -2.83268e+06    5.27925e+05   -2.30476e+06    4.54318e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97644e+02   -2.11426e+02    9.35938e-01    3.72006e-06

           Step           Time
      245950000   491900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11383e+03    2.24935e+04    1.59052e+04    1.38493e+03   -3.95931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94924e+03    1.50350e+05    4.76172e+05   -2.72254e+04   -3.50262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80748e+04   -2.83436e+06    5.29489e+05   -2.30487e+06    4.54378e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98526e+02   -2.12121e+02    8.41339e+01    4.14844e-06

           Step           Time
      245955000   491910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39541e+03    2.25285e+04    1.59938e+04    1.33307e+03   -3.87094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94815e+03    1.49589e+05    4.77601e+05   -2.72102e+04   -3.50420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78389e+04   -2.83505e+06    5.27596e+05   -2.30746e+06    4.54464e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97458e+02   -2.11884e+02    5.47963e+01    3.76885e-06

           Step           Time
      245960000   491920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11030e+03    2.25003e+04    1.58943e+04    1.33659e+03   -3.87090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83744e+03    1.49390e+05    4.79996e+05   -2.72646e+04   -3.51034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80139e+04   -2.83939e+06    5.28859e+05   -2.31053e+06    4.54480e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98171e+02   -2.12731e+02    9.47594e+01    3.86925e-06

           Step           Time
      245965000   491930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35478e+03    2.23941e+04    1.59823e+04    1.32126e+03   -3.87830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84624e+03    1.49484e+05    4.74553e+05   -2.72129e+04   -3.49985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81168e+04   -2.83389e+06    5.29536e+05   -2.30435e+06    4.54529e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98553e+02   -2.11928e+02   -3.17034e+01    3.84576e-06

           Step           Time
      245970000   491940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10222e+03    2.26467e+04    1.59383e+04    1.44054e+03   -3.91460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89524e+03    1.49393e+05    4.73848e+05   -2.71768e+04   -3.49945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81098e+04   -2.83417e+06    5.27726e+05   -2.30644e+06    4.54596e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97532e+02   -2.11366e+02   -4.50405e+01    3.74873e-06

           Step           Time
      245975000   491950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36639e+03    2.28280e+04    1.59152e+04    1.29055e+03   -3.93747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95349e+03    1.48986e+05    4.79507e+05   -2.72857e+04   -3.50848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81626e+04   -2.83769e+06    5.29050e+05   -2.30864e+06    4.54652e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98279e+02   -2.13060e+02    8.37121e+01    3.85041e-06

           Step           Time
      245980000   491960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.89900e+03    2.26735e+04    1.58636e+04    1.34013e+03   -3.86797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92225e+03    1.49639e+05    4.73225e+05   -2.72339e+04   -3.50307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78362e+04   -2.83878e+06    5.27362e+05   -2.31142e+06    4.54660e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97327e+02   -2.12253e+02   -5.35962e+01    3.81474e-06

           Step           Time
      245985000   491970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35042e+03    2.27855e+04    1.60444e+04    1.42647e+03   -4.06312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91389e+03    1.49913e+05    4.73182e+05   -2.72014e+04   -3.50074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81065e+04   -2.83529e+06    5.27954e+05   -2.30733e+06    4.54785e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97661e+02   -2.11749e+02   -7.69464e+01    3.74972e-06

           Step           Time
      245990000   491980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00573e+03    2.26432e+04    1.60506e+04    1.40756e+03   -4.00374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91176e+03    1.49634e+05    4.75406e+05   -2.72378e+04   -3.50272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81252e+04   -2.83578e+06    5.26708e+05   -2.30907e+06    4.54789e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96958e+02   -2.12315e+02    8.38979e+00    3.73028e-06

           Step           Time
      245995000   491990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06088e+03    2.26413e+04    1.59820e+04    1.32581e+03   -3.93519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91598e+03    1.49727e+05    4.75316e+05   -2.72202e+04   -3.50101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81011e+04   -2.83409e+06    5.27838e+05   -2.30626e+06    4.54794e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97595e+02   -2.12041e+02   -3.48133e+00    3.86851e-06

           Step           Time
      246000000   492000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04084e+03    2.31140e+04    1.58998e+04    1.35132e+03   -3.94433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93150e+03    1.49416e+05    4.76524e+05   -2.72058e+04   -3.50248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81003e+04   -2.83425e+06    5.28970e+05   -2.30528e+06    4.54828e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98233e+02   -2.11816e+02    6.04515e+01    3.74517e-06

           Step           Time
      246005000   492010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08719e+03    2.28782e+04    1.59706e+04    1.31786e+03   -3.71353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.15041e+03    1.48945e+05    4.75541e+05   -2.72276e+04   -3.50130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79716e+04   -2.83438e+06    5.26681e+05   -2.30770e+06    4.54924e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96943e+02   -2.12155e+02    7.00302e+01    3.87180e-06

           Step           Time
      246010000   492020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11427e+03    2.27970e+04    1.60166e+04    1.38172e+03   -3.96713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90864e+03    1.50050e+05    4.71925e+05   -2.71873e+04   -3.49660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80606e+04   -2.83250e+06    5.28900e+05   -2.30360e+06    4.54920e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98194e+02   -2.11529e+02   -3.08478e+01    3.77462e-06

           Step           Time
      246015000   492030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30660e+03    2.26748e+04    1.60169e+04    1.35872e+03   -3.98594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89983e+03    1.50179e+05    4.72989e+05   -2.71921e+04   -3.49918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78576e+04   -2.83408e+06    5.30551e+05   -2.30353e+06    4.55032e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99125e+02   -2.11604e+02   -7.39990e+01    3.77528e-06

           Step           Time
      246020000   492040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34936e+03    2.32443e+04    1.58973e+04    1.43276e+03   -3.73806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75845e+03    1.49682e+05    4.76073e+05   -2.72385e+04   -3.50216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81491e+04   -2.83355e+06    5.31151e+05   -2.30240e+06    4.55092e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99463e+02   -2.12326e+02    1.99135e+01    3.82884e-06

           Step           Time
      246025000   492050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07914e+03    2.29411e+04    1.59941e+04    1.39388e+03   -3.96452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84706e+03    1.49848e+05    4.72737e+05   -2.72401e+04   -3.49910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79254e+04   -2.83454e+06    5.28846e+05   -2.30569e+06    4.55106e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98164e+02   -2.12351e+02   -7.14678e+01    3.74966e-06

           Step           Time
      246030000   492060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37759e+03    2.29841e+04    1.60393e+04    1.31709e+03   -3.90145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86982e+03    1.49747e+05    4.74422e+05   -2.71856e+04   -3.50005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79831e+04   -2.83340e+06    5.28935e+05   -2.30446e+06    4.55136e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98214e+02   -2.11503e+02   -4.87280e+01    3.82195e-06

           Step           Time
      246035000   492070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10410e+03    2.27513e+04    1.59780e+04    1.36334e+03   -3.89239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89092e+03    1.50116e+05    4.76751e+05   -2.72094e+04   -3.50546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79758e+04   -2.83663e+06    5.30948e+05   -2.30568e+06    4.55246e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99349e+02   -2.11872e+02    3.15101e+01    3.87111e-06

           Step           Time
      246040000   492080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14275e+03    2.23143e+04    1.59702e+04    1.36131e+03   -3.86430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83654e+03    1.50064e+05    4.73035e+05   -2.71942e+04   -3.49995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79661e+04   -2.83532e+06    5.26480e+05   -2.30884e+06    4.55300e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96829e+02   -2.11636e+02   -6.49796e+01    3.78653e-06

Writing checkpoint, step 246044200 at Mon Aug 25 18:22:56 2025


           Step           Time
      246045000   492090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19449e+03    2.27709e+04    1.58462e+04    1.39675e+03   -3.88949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95098e+03    1.49648e+05    4.76576e+05   -2.72133e+04   -3.50613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78924e+04   -2.83796e+06    5.29164e+05   -2.30880e+06    4.55353e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98342e+02   -2.11933e+02    1.58461e+01    3.77935e-06

           Step           Time
      246050000   492100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17717e+03    2.31170e+04    1.59469e+04    1.35180e+03   -3.93144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93654e+03    1.50151e+05    4.72048e+05   -2.72201e+04   -3.49906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81583e+04   -2.83433e+06    5.30048e+05   -2.30428e+06    4.55408e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98841e+02   -2.12039e+02   -4.15626e+01    3.89449e-06

           Step           Time
      246055000   492110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02188e+03    2.30695e+04    1.58902e+04    1.34980e+03   -3.90132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91176e+03    1.49965e+05    4.76297e+05   -2.72300e+04   -3.50463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79395e+04   -2.83632e+06    5.27980e+05   -2.30834e+06    4.55500e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97675e+02   -2.12193e+02    2.43342e+01    3.92717e-06

           Step           Time
      246060000   492120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25363e+03    2.29782e+04    1.59825e+04    1.38431e+03   -4.01882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87115e+03    1.49866e+05    4.75111e+05   -2.72566e+04   -3.50258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78459e+04   -2.83557e+06    5.29595e+05   -2.30597e+06    4.55545e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98586e+02   -2.12607e+02   -1.08559e+01    3.98329e-06

           Step           Time
      246065000   492130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07143e+03    2.27469e+04    1.58986e+04    1.34126e+03   -3.90620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96094e+03    1.50465e+05    4.75000e+05   -2.72165e+04   -3.50271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78211e+04   -2.83553e+06    5.27485e+05   -2.30804e+06    4.55535e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97396e+02   -2.11983e+02    2.72333e+01    3.88153e-06

           Step           Time
      246070000   492140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01519e+03    2.25879e+04    1.58681e+04    1.31037e+03   -3.95049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01006e+03    1.50480e+05    4.78657e+05   -2.72771e+04   -3.50818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79988e+04   -2.83748e+06    5.26856e+05   -2.31062e+06    4.55654e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97041e+02   -2.12927e+02    1.63167e+02    3.78137e-06

           Step           Time
      246075000   492150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16830e+03    2.27881e+04    1.60090e+04    1.37335e+03   -3.95957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96450e+03    1.50320e+05    4.75911e+05   -2.72133e+04   -3.50325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78352e+04   -2.83505e+06    5.29987e+05   -2.30507e+06    4.55694e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98806e+02   -2.11934e+02    1.19091e+01    3.84575e-06

           Step           Time
      246080000   492160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24546e+03    2.26408e+04    1.60071e+04    1.38621e+03   -3.95952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75030e+03    1.50215e+05    4.79184e+05   -2.72873e+04   -3.50853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79804e+04   -2.83737e+06    5.27918e+05   -2.30945e+06    4.55750e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97640e+02   -2.13086e+02    4.26612e+01    3.96090e-06

           Step           Time
      246085000   492170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22974e+03    2.25756e+04    1.60872e+04    1.38094e+03   -3.99592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03105e+03    1.50167e+05    4.71529e+05   -2.72290e+04   -3.49795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81410e+04   -2.83404e+06    5.28668e+05   -2.30537e+06    4.55804e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98063e+02   -2.12178e+02   -6.56018e+01    3.90175e-06

           Step           Time
      246090000   492180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09939e+03    2.25141e+04    1.59250e+04    1.42219e+03   -3.85647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94435e+03    1.50248e+05    4.76347e+05   -2.72494e+04   -3.50319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78405e+04   -2.83496e+06    5.29400e+05   -2.30556e+06    4.55854e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98476e+02   -2.12495e+02    1.13877e+02    3.75381e-06

           Step           Time
      246095000   492190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19657e+03    2.30819e+04    1.60879e+04    1.32763e+03   -3.96702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93620e+03    1.49957e+05    4.75995e+05   -2.72515e+04   -3.50257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79540e+04   -2.83425e+06    5.28770e+05   -2.30548e+06    4.55924e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98121e+02   -2.12528e+02    7.19367e+01    3.76402e-06

           Step           Time
      246100000   492200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28820e+03    2.27674e+04    1.58619e+04    1.35271e+03   -3.83714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.73160e+03    1.49777e+05    4.75407e+05   -2.71530e+04   -3.50247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81182e+04   -2.83516e+06    5.29356e+05   -2.30580e+06    4.55968e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98451e+02   -2.10997e+02   -7.85093e+01    3.96516e-06

           Step           Time
      246105000   492210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34627e+03    2.27097e+04    1.59445e+04    1.34683e+03   -3.87838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92424e+03    1.50096e+05    4.78871e+05   -2.71739e+04   -3.50847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78956e+04   -2.83738e+06    5.30207e+05   -2.30718e+06    4.56001e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98931e+02   -2.11321e+02    5.00696e+01    3.83932e-06

           Step           Time
      246110000   492220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.91867e+03    2.28809e+04    1.58987e+04    1.39847e+03   -3.84147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94483e+03    1.49924e+05    4.77207e+05   -2.72254e+04   -3.50537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.76938e+04   -2.83657e+06    5.29758e+05   -2.30681e+06    4.56002e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98677e+02   -2.12122e+02    9.89726e+01    3.77751e-06

           Step           Time
      246115000   492230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05462e+03    2.23827e+04    1.57948e+04    1.31249e+03   -3.85453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85253e+03    1.50390e+05    4.74116e+05   -2.72386e+04   -3.50309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78890e+04   -2.83739e+06    5.26643e+05   -2.31075e+06    4.56094e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96921e+02   -2.12326e+02   -3.63384e+01    3.84707e-06

           Step           Time
      246120000   492240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10953e+03    2.32521e+04    1.59872e+04    1.31613e+03   -3.97377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85485e+03    1.50266e+05    4.76705e+05   -2.72375e+04   -3.50782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78730e+04   -2.83866e+06    5.27307e+05   -2.31136e+06    4.56198e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97296e+02   -2.12311e+02   -1.44618e+01    3.94300e-06

           Step           Time
      246125000   492250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19650e+03    2.26151e+04    1.60260e+04    1.36095e+03   -3.89755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92074e+03    1.50403e+05    4.73315e+05   -2.72445e+04   -3.50339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79130e+04   -2.83778e+06    5.28968e+05   -2.30881e+06    4.56271e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98232e+02   -2.12418e+02   -8.66222e+01    4.00657e-06

           Step           Time
      246130000   492260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18083e+03    2.25337e+04    1.60529e+04    1.38014e+03   -3.93184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84449e+03    1.50409e+05    4.74836e+05   -2.72231e+04   -3.50215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79806e+04   -2.83508e+06    5.31228e+05   -2.30385e+06    4.56222e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99507e+02   -2.12085e+02   -1.29933e+01    3.88526e-06

           Step           Time
      246135000   492270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03241e+03    2.28970e+04    1.60399e+04    1.32101e+03   -3.94629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99669e+03    1.50082e+05    4.71877e+05   -2.71748e+04   -3.49955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78475e+04   -2.83558e+06    5.29954e+05   -2.30562e+06    4.56335e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98788e+02   -2.11335e+02   -6.19524e+01    3.78861e-06

           Step           Time
      246140000   492280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20780e+03    2.25686e+04    1.59098e+04    1.40434e+03   -3.88596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83708e+03    1.49939e+05    4.76348e+05   -2.72450e+04   -3.50501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79148e+04   -2.83701e+06    5.29156e+05   -2.30786e+06    4.56378e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98338e+02   -2.12426e+02    6.25659e+00    3.81304e-06

           Step           Time
      246145000   492290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33987e+03    2.26374e+04    1.60177e+04    1.39568e+03   -3.96265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82232e+03    1.50175e+05    4.75564e+05   -2.72483e+04   -3.50413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81736e+04   -2.83622e+06    5.28239e+05   -2.30798e+06    4.56399e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97821e+02   -2.12478e+02   -3.50318e+01    3.84918e-06

           Step           Time
      246150000   492300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14414e+03    2.28235e+04    1.59070e+04    1.37874e+03   -3.94217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07045e+03    1.49724e+05    4.76114e+05   -2.72135e+04   -3.50403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79588e+04   -2.83606e+06    5.27681e+05   -2.30838e+06    4.56459e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97507e+02   -2.11937e+02   -6.57445e-01    3.80238e-06

           Step           Time
      246155000   492310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.73337e+03    2.23590e+04    1.58661e+04    1.36603e+03   -3.94645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88339e+03    1.50520e+05    4.76816e+05   -2.71791e+04   -3.50757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79629e+04   -2.83918e+06    5.28441e+05   -2.31074e+06    4.56440e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97935e+02   -2.11402e+02    3.42974e+01    3.99666e-06

           Step           Time
      246160000   492320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11517e+03    2.22867e+04    1.59674e+04    1.33079e+03   -3.98058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95853e+03    1.50310e+05    4.76566e+05   -2.72463e+04   -3.50614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80066e+04   -2.83782e+06    5.27406e+05   -2.31042e+06    4.56542e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97352e+02   -2.12447e+02    1.35144e+00    3.77408e-06

           Step           Time
      246165000   492330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24187e+03    2.26575e+04    1.59081e+04    1.40735e+03   -4.00405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99953e+03    1.49880e+05    4.74285e+05   -2.72401e+04   -3.50526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79007e+04   -2.83923e+06    5.29480e+05   -2.30975e+06    4.56596e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98521e+02   -2.12351e+02   -4.00231e+01    3.77757e-06

           Step           Time
      246170000   492340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34221e+03    2.27260e+04    1.60772e+04    1.39020e+03   -3.82700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93512e+03    1.50438e+05    4.75488e+05   -2.71831e+04   -3.49877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81278e+04   -2.83026e+06    5.28279e+05   -2.30198e+06    4.56698e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97844e+02   -2.11464e+02    2.50488e+01    3.74886e-06

           Step           Time
      246175000   492350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26297e+03    2.24367e+04    1.60443e+04    1.37884e+03   -3.90574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88925e+03    1.50251e+05    4.77429e+05   -2.72231e+04   -3.50275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80284e+04   -2.83316e+06    5.28771e+05   -2.30438e+06    4.56665e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98121e+02   -2.12085e+02    6.89058e+01    3.86850e-06

           Step           Time
      246180000   492360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08004e+03    2.30332e+04    1.60531e+04    1.40349e+03   -3.93315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91770e+03    1.50465e+05    4.77065e+05   -2.72350e+04   -3.50522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79808e+04   -2.83539e+06    5.28997e+05   -2.30640e+06    4.56772e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98249e+02   -2.12271e+02    9.13669e+01    3.84621e-06

           Step           Time
      246185000   492370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12613e+03    2.26979e+04    1.59419e+04    1.32488e+03   -3.88973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96378e+03    1.50408e+05    4.76333e+05   -2.72374e+04   -3.50300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79332e+04   -2.83440e+06    5.29355e+05   -2.30505e+06    4.56802e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98450e+02   -2.12308e+02    7.01726e+01    3.84318e-06

           Step           Time
      246190000   492380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45444e+03    2.25249e+04    1.58471e+04    1.38978e+03   -3.87148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84857e+03    1.49902e+05    4.74853e+05   -2.72003e+04   -3.50063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79244e+04   -2.83395e+06    5.29354e+05   -2.30460e+06    4.56849e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98450e+02   -2.11732e+02   -9.58902e+00    3.80786e-06

           Step           Time
      246195000   492390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25737e+03    2.26397e+04    1.59853e+04    1.30077e+03   -4.02658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90124e+03    1.50114e+05    4.77859e+05   -2.71886e+04   -3.50626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78918e+04   -2.83652e+06    5.28879e+05   -2.30764e+06    4.56898e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98182e+02   -2.11549e+02    6.24251e+01    3.92769e-06

           Step           Time
      246200000   492400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24731e+03    2.27416e+04    1.60301e+04    1.39630e+03   -3.88990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93713e+03    1.50244e+05    4.73430e+05   -2.72472e+04   -3.50309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78145e+04   -2.83739e+06    5.28704e+05   -2.30868e+06    4.56973e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98083e+02   -2.12462e+02   -4.84048e+01    3.85854e-06

           Step           Time
      246205000   492410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16955e+03    2.30645e+04    1.59016e+04    1.37061e+03   -3.84927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89432e+03    1.50211e+05    4.75539e+05   -2.72374e+04   -3.50402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78762e+04   -2.83608e+06    5.26073e+05   -2.31000e+06    4.57063e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96600e+02   -2.12308e+02    2.13868e+01    3.78790e-06

           Step           Time
      246210000   492420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96540e+03    2.27327e+04    1.59787e+04    1.33884e+03   -3.97689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83871e+03    1.50490e+05    4.74860e+05   -2.72248e+04   -3.50319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80893e+04   -2.83610e+06    5.28776e+05   -2.30732e+06    4.57088e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98124e+02   -2.12112e+02    4.33401e+00    3.72855e-06

           Step           Time
      246215000   492430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.91039e+03    2.27620e+04    1.60411e+04    1.46396e+03   -3.88843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.10099e+03    1.49836e+05    4.73285e+05   -2.72088e+04   -3.50013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79071e+04   -2.83492e+06    5.28610e+05   -2.30631e+06    4.57094e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98030e+02   -2.11864e+02    4.54511e+00    3.92076e-06

           Step           Time
      246220000   492440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99222e+03    2.26448e+04    1.60720e+04    1.40775e+03   -3.92837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97706e+03    1.49780e+05    4.71873e+05   -2.71452e+04   -3.49964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81701e+04   -2.83580e+06    5.26956e+05   -2.30884e+06    4.57160e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97098e+02   -2.10876e+02   -1.53551e+02    3.95016e-06

           Step           Time
      246225000   492450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03219e+03    2.29430e+04    1.60083e+04    1.40870e+03   -4.00529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01550e+03    1.50028e+05    4.72259e+05   -2.72109e+04   -3.49772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79581e+04   -2.83328e+06    5.29559e+05   -2.30373e+06    4.57194e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98565e+02   -2.11896e+02   -1.65254e+01    3.88773e-06

           Step           Time
      246230000   492460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06075e+03    2.29743e+04    1.60935e+04    1.35495e+03   -3.83571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97216e+03    1.50172e+05    4.75594e+05   -2.72320e+04   -3.50220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81867e+04   -2.83386e+06    5.29287e+05   -2.30457e+06    4.57311e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98412e+02   -2.12225e+02    1.06139e+01    3.84774e-06

           Step           Time
      246235000   492470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33118e+03    2.25577e+04    1.59728e+04    1.38915e+03   -3.77220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75522e+03    1.50449e+05    4.73555e+05   -2.72222e+04   -3.49999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79375e+04   -2.83404e+06    5.29190e+05   -2.30485e+06    4.57343e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98357e+02   -2.12073e+02   -3.81835e+01    3.78147e-06

           Step           Time
      246240000   492480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05657e+03    2.30123e+04    1.58964e+04    1.31722e+03   -3.92004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90526e+03    1.49905e+05    4.77154e+05   -2.72358e+04   -3.50523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78140e+04   -2.83633e+06    5.27371e+05   -2.30895e+06    4.57422e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97332e+02   -2.12284e+02    6.56197e+01    3.86751e-06

           Step           Time
      246245000   492490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42031e+03    2.24193e+04    1.60384e+04    1.37148e+03   -3.90251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89086e+03    1.49807e+05    4.74093e+05   -2.72083e+04   -3.50106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82009e+04   -2.83493e+06    5.29240e+05   -2.30569e+06    4.57466e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98385e+02   -2.11855e+02   -2.16811e+01    3.84011e-06

           Step           Time
      246250000   492500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15375e+03    2.24200e+04    1.59812e+04    1.33981e+03   -3.94488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85066e+03    1.50047e+05    4.75346e+05   -2.71814e+04   -3.50578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80188e+04   -2.83875e+06    5.27897e+05   -2.31085e+06    4.57460e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97628e+02   -2.11437e+02   -5.49586e+01    3.93592e-06

           Step           Time
      246255000   492510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02314e+03    2.26532e+04    1.61474e+04    1.43183e+03   -4.08161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98099e+03    1.49795e+05    4.77181e+05   -2.72153e+04   -3.50694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79398e+04   -2.83809e+06    5.29265e+05   -2.30882e+06    4.57527e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98399e+02   -2.11965e+02    1.89889e+01    3.87297e-06

           Step           Time
      246260000   492520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.92104e+03    2.28228e+04    1.59503e+04    1.23660e+03   -4.02298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04097e+03    1.49590e+05    4.76443e+05   -2.72320e+04   -3.50582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80513e+04   -2.83802e+06    5.29096e+05   -2.30892e+06    4.57597e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98305e+02   -2.12224e+02    3.66514e+01    3.81740e-06

           Step           Time
      246265000   492530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26372e+03    2.27935e+04    1.58722e+04    1.37067e+03   -3.94788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84652e+03    1.49921e+05    4.74359e+05   -2.72322e+04   -3.50298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77352e+04   -2.83700e+06    5.28657e+05   -2.30834e+06    4.57666e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98057e+02   -2.12228e+02   -2.85702e+01    3.89559e-06

           Step           Time
      246270000   492540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.92495e+03    2.26564e+04    1.60943e+04    1.52696e+03   -3.92113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84446e+03    1.50185e+05    4.74495e+05   -2.72150e+04   -3.50579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79507e+04   -2.83925e+06    5.27744e+05   -2.31150e+06    4.57708e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97542e+02   -2.11960e+02   -2.73259e+01    3.70755e-06

           Step           Time
      246275000   492550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09444e+03    2.26003e+04    1.59204e+04    1.32991e+03   -3.93747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94922e+03    1.50090e+05    4.74353e+05   -2.71694e+04   -3.50237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78942e+04   -2.83625e+06    5.26380e+05   -2.30987e+06    4.57812e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96773e+02   -2.11251e+02   -7.25092e+01    3.80955e-06

           Step           Time
      246280000   492560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18541e+03    2.25500e+04    1.58364e+04    1.43640e+03   -3.91125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91196e+03    1.50019e+05    4.73611e+05   -2.72390e+04   -3.50031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79709e+04   -2.83494e+06    5.27887e+05   -2.30706e+06    4.57818e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97623e+02   -2.12333e+02   -5.02325e+01    3.76249e-06

           Step           Time
      246285000   492570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01880e+03    2.29770e+04    1.58755e+04    1.40471e+03   -3.96546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93367e+03    1.50248e+05    4.74476e+05   -2.71916e+04   -3.50102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78215e+04   -2.83442e+06    5.29411e+05   -2.30501e+06    4.57886e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98482e+02   -2.11596e+02    6.43527e+00    3.79950e-06

           Step           Time
      246290000   492580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25879e+03    2.24336e+04    1.60370e+04    1.38745e+03   -3.96421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92612e+03    1.50187e+05    4.78192e+05   -2.72354e+04   -3.50742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80119e+04   -2.83718e+06    5.27288e+05   -2.30989e+06    4.57962e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97285e+02   -2.12277e+02    3.48209e+01    3.73995e-06

           Step           Time
      246295000   492590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00164e+03    2.26006e+04    1.60955e+04    1.35539e+03   -3.94640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97019e+03    1.50294e+05    4.77012e+05   -2.72032e+04   -3.50292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78529e+04   -2.83389e+06    5.27351e+05   -2.30654e+06    4.57948e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97321e+02   -2.11776e+02    8.01982e+01    3.71173e-06

           Step           Time
      246300000   492600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22777e+03    2.30471e+04    1.60028e+04    1.32487e+03   -3.99310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75114e+03    1.50003e+05    4.76493e+05   -2.72708e+04   -3.50117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80777e+04   -2.83250e+06    5.28721e+05   -2.30378e+06    4.58005e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98093e+02   -2.12829e+02    1.05193e+02    3.99309e-06

           Step           Time
      246305000   492610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30128e+03    2.27417e+04    1.60807e+04    1.38876e+03   -3.97177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92363e+03    1.49572e+05    4.73679e+05   -2.72154e+04   -3.50095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80213e+04   -2.83542e+06    5.30015e+05   -2.30541e+06    4.58036e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98823e+02   -2.11967e+02   -8.73867e+01    3.89693e-06

           Step           Time
      246310000   492620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.85738e+03    2.28973e+04    1.60820e+04    1.29136e+03   -3.86418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88063e+03    1.49934e+05    4.76882e+05   -2.72468e+04   -3.50380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81010e+04   -2.83498e+06    5.28111e+05   -2.30687e+06    4.58075e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97749e+02   -2.12454e+02    7.99319e+01    3.91699e-06

           Step           Time
      246315000   492630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07302e+03    2.26406e+04    1.59649e+04    1.30303e+03   -3.93796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91976e+03    1.50164e+05    4.74433e+05   -2.72156e+04   -3.50253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80078e+04   -2.83618e+06    5.28007e+05   -2.30818e+06    4.58170e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97691e+02   -2.11969e+02   -2.71256e+01    3.78808e-06

           Step           Time
      246320000   492640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32565e+03    2.26220e+04    1.59952e+04    1.37540e+03   -3.87092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.76597e+03    1.50355e+05    4.75232e+05   -2.72312e+04   -3.50394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81062e+04   -2.83626e+06    5.27415e+05   -2.30885e+06    4.58184e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97356e+02   -2.12212e+02   -7.91676e+01    3.91260e-06

           Step           Time
      246325000   492650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17520e+03    2.26327e+04    1.60344e+04    1.45954e+03   -3.92111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92466e+03    1.50032e+05    4.76368e+05   -2.72238e+04   -3.50346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81942e+04   -2.83478e+06    5.27677e+05   -2.30711e+06    4.58243e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97505e+02   -2.12097e+02    3.37620e+01    3.85210e-06

           Step           Time
      246330000   492660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04371e+03    2.27492e+04    1.58563e+04    1.32340e+03   -4.00159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94778e+03    1.49744e+05    4.74826e+05   -2.72033e+04   -3.50323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80579e+04   -2.83689e+06    5.29532e+05   -2.30736e+06    4.58263e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98550e+02   -2.11779e+02   -1.04890e+01    3.81980e-06

           Step           Time
      246335000   492670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16468e+03    2.26372e+04    1.59296e+04    1.37092e+03   -3.84630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83128e+03    1.50007e+05    4.74113e+05   -2.72798e+04   -3.50113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80905e+04   -2.83512e+06    5.30881e+05   -2.30424e+06    4.58319e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99311e+02   -2.12969e+02    5.59360e+00    3.85469e-06

           Step           Time
      246340000   492680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98227e+03    2.25761e+04    1.59506e+04    1.32187e+03   -3.84763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.76020e+03    1.49275e+05    4.75928e+05   -2.71882e+04   -3.50461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77946e+04   -2.83806e+06    5.26688e+05   -2.31137e+06    4.58352e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96947e+02   -2.11544e+02   -3.98458e+01    3.81704e-06

           Step           Time
      246345000   492690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39930e+03    2.26702e+04    1.59577e+04    1.40186e+03   -3.90092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78403e+03    1.49611e+05    4.73554e+05   -2.71993e+04   -3.50009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78797e+04   -2.83494e+06    5.27607e+05   -2.30733e+06    4.58426e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97465e+02   -2.11716e+02   -4.93804e+01    3.68544e-06

           Step           Time
      246350000   492700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17394e+03    2.33414e+04    1.60405e+04    1.35254e+03   -3.93760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92524e+03    1.49500e+05    4.72545e+05   -2.71839e+04   -3.49666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81509e+04   -2.83175e+06    5.28424e+05   -2.30333e+06    4.58518e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97925e+02   -2.11476e+02   -3.44475e+01    3.87520e-06

           Step           Time
      246355000   492710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22085e+03    2.28789e+04    1.60272e+04    1.44983e+03   -3.92661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03833e+03    1.49506e+05    4.75064e+05   -2.72021e+04   -3.50232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81363e+04   -2.83512e+06    5.30407e+05   -2.30472e+06    4.58590e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99044e+02   -2.11760e+02    6.82970e+01    4.07972e-06

           Step           Time
      246360000   492720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23681e+03    2.29582e+04    1.60629e+04    1.40564e+03   -3.87674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02791e+03    1.49599e+05    4.76249e+05   -2.72448e+04   -3.50478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79276e+04   -2.83644e+06    5.30751e+05   -2.30568e+06    4.58620e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99237e+02   -2.12423e+02    4.85010e+01    3.94203e-06

           Step           Time
      246365000   492730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30375e+03    2.29560e+04    1.60765e+04    1.31215e+03   -3.86279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88647e+03    1.49622e+05    4.74334e+05   -2.72718e+04   -3.49984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79773e+04   -2.83351e+06    5.30222e+05   -2.30329e+06    4.58712e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98939e+02   -2.12844e+02    8.30134e+00    4.01892e-06

           Step           Time
      246370000   492740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39361e+03    2.24703e+04    1.59755e+04    1.37556e+03   -3.97310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88888e+03    1.49717e+05    4.75705e+05   -2.72079e+04   -3.50457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79659e+04   -2.83726e+06    5.28252e+05   -2.30901e+06    4.58733e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97828e+02   -2.11850e+02   -1.22760e+01    3.92981e-06

           Step           Time
      246375000   492750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07734e+03    2.29046e+04    1.61370e+04    1.40617e+03   -3.97493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04807e+03    1.49962e+05    4.74406e+05   -2.71959e+04   -3.50211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77890e+04   -2.83555e+06    5.31132e+05   -2.30442e+06    4.58760e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99452e+02   -2.11663e+02   -2.10410e+01    3.87780e-06

           Step           Time
      246380000   492760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08068e+03    2.26286e+04    1.60279e+04    1.29963e+03   -3.80103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83686e+03    1.49805e+05    4.75345e+05   -2.72056e+04   -3.50328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82489e+04   -2.83602e+06    5.29212e+05   -2.30681e+06    4.58885e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98370e+02   -2.11813e+02   -1.03535e+01    3.97091e-06

           Step           Time
      246385000   492770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11873e+03    2.25300e+04    1.60144e+04    1.26811e+03   -3.91413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81279e+03    1.50126e+05    4.74733e+05   -2.72250e+04   -3.50526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80261e+04   -2.83877e+06    5.30388e+05   -2.30839e+06    4.58886e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99032e+02   -2.12115e+02   -5.19097e+01    3.96389e-06

           Step           Time
      246390000   492780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.51850e+03    2.25979e+04    1.60087e+04    1.42382e+03   -3.93070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80867e+03    1.50179e+05    4.76013e+05   -2.71707e+04   -3.50287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80270e+04   -2.83439e+06    5.29877e+05   -2.30451e+06    4.59015e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98745e+02   -2.11271e+02   -1.60422e+01    3.87176e-06

           Step           Time
      246395000   492790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26071e+03    2.31130e+04    1.61438e+04    1.40387e+03   -3.96835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97954e+03    1.49648e+05    4.74947e+05   -2.72692e+04   -3.49982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79441e+04   -2.83262e+06    5.30788e+05   -2.30183e+06    4.59064e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99259e+02   -2.12804e+02    6.31437e+01    3.96182e-06

           Step           Time
      246400000   492800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13310e+03    2.24698e+04    1.60984e+04    1.32756e+03   -3.93352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90705e+03    1.49601e+05    4.75334e+05   -2.72105e+04   -3.50220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79373e+04   -2.83554e+06    5.28331e+05   -2.30721e+06    4.59102e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97873e+02   -2.11890e+02    4.06165e+01    3.86812e-06

           Step           Time
      246405000   492810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11621e+03    2.26381e+04    1.60892e+04    1.37052e+03   -3.91855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85203e+03    1.49773e+05    4.73053e+05   -2.72010e+04   -3.49953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80504e+04   -2.83470e+06    5.28048e+05   -2.30666e+06    4.59113e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97713e+02   -2.11743e+02   -5.04210e+01    3.90278e-06

Writing checkpoint, step 246409900 at Mon Aug 25 18:37:57 2025


           Step           Time
      246410000   492820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09656e+03    2.28998e+04    1.59232e+04    1.44566e+03   -3.99649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04522e+03    1.50069e+05    4.79248e+05   -2.72372e+04   -3.50918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80951e+04   -2.83759e+06    5.28945e+05   -2.30864e+06    4.59176e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98219e+02   -2.12305e+02    1.21486e+02    3.88456e-06

           Step           Time
      246415000   492830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07841e+03    2.27007e+04    1.61902e+04    1.39206e+03   -3.93298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98756e+03    1.50173e+05    4.74764e+05   -2.72664e+04   -3.50346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80589e+04   -2.83631e+06    5.29533e+05   -2.30678e+06    4.59267e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98551e+02   -2.12760e+02    1.11075e+01    3.90941e-06

           Step           Time
      246420000   492840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18213e+03    2.26909e+04    1.59047e+04    1.36280e+03   -3.88008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87678e+03    1.49836e+05    4.76851e+05   -2.72490e+04   -3.50592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80091e+04   -2.83734e+06    5.28254e+05   -2.30908e+06    4.59327e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97829e+02   -2.12490e+02    3.24310e+01    3.97369e-06

           Step           Time
      246425000   492850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21229e+03    2.30437e+04    1.60963e+04    1.34655e+03   -4.01938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83591e+03    1.49717e+05    4.78685e+05   -2.72044e+04   -3.50638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80784e+04   -2.83559e+06    5.29440e+05   -2.30615e+06    4.59335e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98498e+02   -2.11795e+02    5.84349e+01    3.87136e-06

           Step           Time
      246430000   492860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22217e+03    2.28166e+04    1.58051e+04    1.34904e+03   -3.93051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98097e+03    1.50150e+05    4.74938e+05   -2.72206e+04   -3.50292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79804e+04   -2.83583e+06    5.27903e+05   -2.30793e+06    4.59402e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97632e+02   -2.12047e+02    3.75384e+01    3.83337e-06

           Step           Time
      246435000   492870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.48069e+03    2.28054e+04    1.60315e+04    1.35208e+03   -3.96477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89860e+03    1.49915e+05    4.74871e+05   -2.71777e+04   -3.50334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81141e+04   -2.83602e+06    5.27925e+05   -2.30809e+06    4.59456e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97644e+02   -2.11380e+02   -2.77482e+01    3.76949e-06

           Step           Time
      246440000   492880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23601e+03    2.23626e+04    1.60405e+04    1.39128e+03   -3.84903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93171e+03    1.50182e+05    4.76435e+05   -2.72010e+04   -3.50337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79414e+04   -2.83490e+06    5.26720e+05   -2.30818e+06    4.59504e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96965e+02   -2.11742e+02    4.73001e+01    3.80426e-06

           Step           Time
      246445000   492890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45960e+03    2.28998e+04    1.58980e+04    1.39202e+03   -3.85229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80715e+03    1.50363e+05    4.77341e+05   -2.72402e+04   -3.50526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80531e+04   -2.83514e+06    5.31206e+05   -2.30394e+06    4.59557e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99494e+02   -2.12352e+02    4.10593e+01    3.82484e-06

           Step           Time
      246450000   492900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.87206e+03    2.28877e+04    1.61378e+04    1.29781e+03   -3.85370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96009e+03    1.50037e+05    4.74184e+05   -2.71842e+04   -3.49817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81218e+04   -2.83171e+06    5.28779e+05   -2.30293e+06    4.59554e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98126e+02   -2.11480e+02    3.35195e+01    3.82411e-06

           Step           Time
      246455000   492910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17495e+03    2.25676e+04    1.59105e+04    1.35151e+03   -3.95376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98214e+03    1.49751e+05    4.75872e+05   -2.72697e+04   -3.50538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80124e+04   -2.83798e+06    5.30301e+05   -2.30768e+06    4.59614e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98984e+02   -2.12811e+02    5.09721e+01    3.86364e-06

           Step           Time
      246460000   492920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32940e+03    2.28662e+04    1.59764e+04    1.34766e+03   -3.91750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.77894e+03    1.49606e+05    4.78085e+05   -2.72434e+04   -3.50431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81198e+04   -2.83436e+06    5.26494e+05   -2.30786e+06    4.59722e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96838e+02   -2.12402e+02    3.84099e+01    3.88544e-06

           Step           Time
      246465000   492930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11411e+03    2.26305e+04    1.60670e+04    1.37089e+03   -4.02682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81889e+03    1.49747e+05    4.74330e+05   -2.72355e+04   -3.50573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79700e+04   -2.83995e+06    5.27677e+05   -2.31227e+06    4.59725e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97504e+02   -2.12278e+02   -3.20425e+01    3.74150e-06

           Step           Time
      246470000   492940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18242e+03    2.29620e+04    1.60896e+04    1.39959e+03   -3.98275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85946e+03    1.50662e+05    4.74021e+05   -2.72573e+04   -3.50254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81396e+04   -2.83546e+06    5.28774e+05   -2.30669e+06    4.59845e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98123e+02   -2.12618e+02   -8.66733e+00    3.88619e-06

           Step           Time
      246475000   492950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16354e+03    2.31524e+04    1.59588e+04    1.38874e+03   -3.96366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97733e+03    1.49763e+05    4.69089e+05   -2.71616e+04   -3.49155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80738e+04   -2.83011e+06    5.27986e+05   -2.30213e+06    4.59905e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97679e+02   -2.11130e+02   -1.16821e+02    3.82798e-06

           Step           Time
      246480000   492960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13517e+03    2.28731e+04    1.60065e+04    1.37459e+03   -3.98483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83997e+03    1.49987e+05    4.76203e+05   -2.71743e+04   -3.50373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82570e+04   -2.83521e+06    5.29124e+05   -2.30609e+06    4.59936e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98320e+02   -2.11327e+02   -4.13368e+01    3.77538e-06

           Step           Time
      246485000   492970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99753e+03    2.29233e+04    1.56904e+04    1.39503e+03   -3.85256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87664e+03    1.49993e+05    4.78342e+05   -2.71923e+04   -3.50490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80191e+04   -2.83471e+06    5.28037e+05   -2.30667e+06    4.59982e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97707e+02   -2.11607e+02    3.61765e+01    3.92426e-06

           Step           Time
      246490000   492980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29578e+03    2.27492e+04    1.59405e+04    1.36951e+03   -3.80734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90527e+03    1.50076e+05    4.76654e+05   -2.72187e+04   -3.50262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79657e+04   -2.83369e+06    5.28107e+05   -2.30558e+06    4.60059e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97747e+02   -2.12018e+02    2.30481e+01    3.93108e-06

           Step           Time
      246495000   492990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24382e+03    2.32214e+04    1.59928e+04    1.44729e+03   -3.77381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86535e+03    1.49626e+05    4.75611e+05   -2.72261e+04   -3.50296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80773e+04   -2.83488e+06    5.31006e+05   -2.30387e+06    4.60105e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99381e+02   -2.12132e+02    4.20987e+01    3.84712e-06

           Step           Time
      246500000   493000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16467e+03    2.26919e+04    1.59691e+04    1.42818e+03   -4.07479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96930e+03    1.49989e+05    4.72110e+05   -2.72309e+04   -3.50078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78999e+04   -2.83687e+06    5.28830e+05   -2.30804e+06    4.60148e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98154e+02   -2.12207e+02   -5.27458e+01    3.89715e-06

           Step           Time
      246505000   493010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68850e+03    2.25965e+04    1.59518e+04    1.42636e+03   -3.96076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92081e+03    1.49901e+05    4.77198e+05   -2.72374e+04   -3.50360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78716e+04   -2.83424e+06    5.28980e+05   -2.30526e+06    4.60230e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98239e+02   -2.12309e+02    4.38970e+01    3.99108e-06

           Step           Time
      246510000   493020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12910e+03    2.29637e+04    1.61514e+04    1.39737e+03   -3.93225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84907e+03    1.49827e+05    4.74762e+05   -2.71998e+04   -3.50274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80634e+04   -2.83573e+06    5.29524e+05   -2.30621e+06    4.60252e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98546e+02   -2.11724e+02   -4.81952e+00    4.00442e-06

           Step           Time
      246515000   493030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12502e+03    2.30306e+04    1.59298e+04    1.41503e+03   -4.01158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86629e+03    1.49927e+05    4.77185e+05   -2.72077e+04   -3.50281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80263e+04   -2.83353e+06    5.29569e+05   -2.30396e+06    4.60281e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98571e+02   -2.11847e+02    6.50829e+01    3.84788e-06

           Step           Time
      246520000   493040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97819e+03    2.26829e+04    1.59647e+04    1.46806e+03   -3.92930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94172e+03    1.50050e+05    4.70932e+05   -2.72439e+04   -3.49698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79715e+04   -2.83416e+06    5.31037e+05   -2.30313e+06    4.60324e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99398e+02   -2.12410e+02   -7.51142e+01    3.92320e-06

           Step           Time
      246525000   493050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.89351e+03    2.27018e+04    1.58620e+04    1.40964e+03   -4.00766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96229e+03    1.49829e+05    4.74354e+05   -2.71832e+04   -3.50225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79402e+04   -2.83648e+06    5.29598e+05   -2.30689e+06    4.60368e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98587e+02   -2.11465e+02   -5.22877e+01    3.89132e-06

           Step           Time
      246530000   493060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03021e+03    2.25874e+04    1.59282e+04    1.32462e+03   -4.02119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92011e+03    1.50300e+05    4.74214e+05   -2.72464e+04   -3.50344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79195e+04   -2.83748e+06    5.28422e+05   -2.30906e+06    4.60434e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97925e+02   -2.12448e+02   -3.14827e+01    3.85207e-06

           Step           Time
      246535000   493070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31847e+03    2.22653e+04    1.60471e+04    1.31821e+03   -3.90956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87402e+03    1.50410e+05    4.77299e+05   -2.72122e+04   -3.50724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78233e+04   -2.83801e+06    5.27920e+05   -2.31009e+06    4.60478e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97641e+02   -2.11916e+02   -2.39061e+01    3.85092e-06

           Step           Time
      246540000   493080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00236e+03    2.29951e+04    1.61898e+04    1.37286e+03   -3.95852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87611e+03    1.49596e+05    4.73908e+05   -2.72400e+04   -3.50139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78848e+04   -2.83576e+06    5.27714e+05   -2.30805e+06    4.60552e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97525e+02   -2.12348e+02    4.23302e+00    3.74612e-06

           Step           Time
      246545000   493090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04847e+03    2.25118e+04    1.62730e+04    1.37884e+03   -3.92561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91265e+03    1.49852e+05    4.74283e+05   -2.72342e+04   -3.49953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81173e+04   -2.83331e+06    5.28022e+05   -2.30529e+06    4.60592e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97699e+02   -2.12258e+02   -9.58000e+00    3.87350e-06

           Step           Time
      246550000   493100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20263e+03    2.31743e+04    1.59670e+04    1.34880e+03   -3.93192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91495e+03    1.49589e+05    4.72785e+05   -2.72329e+04   -3.49787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81039e+04   -2.83295e+06    5.29349e+05   -2.30360e+06    4.60671e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98447e+02   -2.12238e+02    2.01331e-01    3.78495e-06

           Step           Time
      246555000   493110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29582e+03    2.22344e+04    1.57678e+04    1.29458e+03   -3.81594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90883e+03    1.50113e+05    4.73856e+05   -2.71748e+04   -3.49860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80599e+04   -2.83306e+06    5.27825e+05   -2.30524e+06    4.60689e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97588e+02   -2.11334e+02   -3.40121e+01    3.87410e-06

           Step           Time
      246560000   493120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20159e+03    2.30157e+04    1.59087e+04    1.33148e+03   -3.87311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89178e+03    1.49709e+05    4.76018e+05   -2.72400e+04   -3.50504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79607e+04   -2.83712e+06    5.30150e+05   -2.30697e+06    4.60761e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98898e+02   -2.12349e+02    2.98564e+01    3.80300e-06

           Step           Time
      246565000   493130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01568e+03    2.29090e+04    1.58319e+04    1.36715e+03   -3.88168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84471e+03    1.49769e+05    4.75728e+05   -2.72548e+04   -3.50248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80711e+04   -2.83508e+06    5.28494e+05   -2.30658e+06    4.60766e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97965e+02   -2.12580e+02    3.57998e+01    3.88315e-06

           Step           Time
      246570000   493140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14047e+03    2.25902e+04    1.60621e+04    1.27028e+03   -3.97880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80816e+03    1.49971e+05    4.78214e+05   -2.72179e+04   -3.50830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79848e+04   -2.83845e+06    5.28156e+05   -2.31030e+06    4.60852e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97774e+02   -2.12005e+02    2.61864e+01    3.84155e-06

           Step           Time
      246575000   493150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37673e+03    2.28753e+04    1.59568e+04    1.35831e+03   -3.84051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93435e+03    1.50049e+05    4.78345e+05   -2.72331e+04   -3.50742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80389e+04   -2.83656e+06    5.28051e+05   -2.30851e+06    4.60971e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97715e+02   -2.12242e+02    7.78913e+01    3.85142e-06

           Step           Time
      246580000   493160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06200e+03    2.29538e+04    1.61010e+04    1.32500e+03   -3.89435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90207e+03    1.49795e+05    4.76356e+05   -2.71821e+04   -3.50495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80402e+04   -2.83649e+06    5.28526e+05   -2.30796e+06    4.61030e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97983e+02   -2.11449e+02   -2.81266e+00    4.04324e-06

           Step           Time
      246585000   493170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36278e+03    2.25498e+04    1.60466e+04    1.41948e+03   -3.81998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91943e+03    1.49975e+05    4.74611e+05   -2.71743e+04   -3.49987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80525e+04   -2.83293e+06    5.28669e+05   -2.30426e+06    4.61076e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98064e+02   -2.11327e+02   -2.08419e+01    3.90914e-06

           Step           Time
      246590000   493180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11354e+03    2.32268e+04    1.60150e+04    1.28904e+03   -3.94547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84329e+03    1.49712e+05    4.74712e+05   -2.72153e+04   -3.50209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81434e+04   -2.83519e+06    5.27246e+05   -2.30795e+06    4.61134e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97261e+02   -2.11965e+02   -3.58598e+01    3.93397e-06

           Step           Time
      246595000   493190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19045e+03    2.27961e+04    1.60971e+04    1.32870e+03   -3.89351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81083e+03    1.50059e+05    4.75636e+05   -2.71585e+04   -3.50124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79699e+04   -2.83340e+06    5.28209e+05   -2.30519e+06    4.61151e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97804e+02   -2.11082e+02   -3.58147e+01    3.88770e-06

           Step           Time
      246600000   493200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35820e+03    2.27181e+04    1.59744e+04    1.36847e+03   -3.86666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96777e+03    1.49807e+05    4.75276e+05   -2.72303e+04   -3.50233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77996e+04   -2.83515e+06    5.28442e+05   -2.30671e+06    4.61189e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97935e+02   -2.12197e+02    9.31756e+00    4.03842e-06

           Step           Time
      246605000   493210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08898e+03    2.28426e+04    1.59672e+04    1.25085e+03   -3.92329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90426e+03    1.50152e+05    4.72802e+05   -2.72492e+04   -3.50012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79762e+04   -2.83530e+06    5.28398e+05   -2.30691e+06    4.61199e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97911e+02   -2.12492e+02   -1.13785e+01    3.85028e-06

           Step           Time
      246610000   493220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02834e+03    2.22615e+04    1.60202e+04    1.31635e+03   -3.89422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96521e+03    1.50793e+05    4.75455e+05   -2.72300e+04   -3.50314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77840e+04   -2.83564e+06    5.30357e+05   -2.30529e+06    4.61263e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99015e+02   -2.12194e+02    6.62330e+01    3.92585e-06

           Step           Time
      246615000   493230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06997e+03    2.32028e+04    1.59235e+04    1.46350e+03   -4.00279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83958e+03    1.49605e+05    4.73514e+05   -2.72263e+04   -3.49956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80494e+04   -2.83412e+06    5.28792e+05   -2.30533e+06    4.61348e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98133e+02   -2.12136e+02   -8.74212e+00    3.77391e-06

           Step           Time
      246620000   493240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01534e+03    2.24188e+04    1.59176e+04    1.37728e+03   -4.00756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01865e+03    1.50580e+05    4.75796e+05   -2.71927e+04   -3.50218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80422e+04   -2.83422e+06    5.29938e+05   -2.30428e+06    4.61392e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98779e+02   -2.11613e+02    5.63502e+01    3.82960e-06

           Step           Time
      246625000   493250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21858e+03    2.27600e+04    1.58021e+04    1.34908e+03   -3.85450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84807e+03    1.50098e+05    4.75689e+05   -2.71942e+04   -3.50776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78722e+04   -2.84017e+06    5.27272e+05   -2.31290e+06    4.61451e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97276e+02   -2.11637e+02   -4.17158e+01    3.97973e-06

           Step           Time
      246630000   493260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35350e+03    2.30366e+04    1.60083e+04    1.43874e+03   -3.91476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95351e+03    1.49381e+05    4.71469e+05   -2.72454e+04   -3.49823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78921e+04   -2.83486e+06    5.28929e+05   -2.30593e+06    4.61512e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98210e+02   -2.12434e+02   -8.65158e+01    3.80709e-06

           Step           Time
      246635000   493270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06600e+03    2.27317e+04    1.61452e+04    1.33863e+03   -3.86016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00047e+03    1.49521e+05    4.72680e+05   -2.72131e+04   -3.50023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79113e+04   -2.83590e+06    5.29442e+05   -2.30646e+06    4.61559e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98499e+02   -2.11930e+02   -8.79549e+01    3.81829e-06

           Step           Time
      246640000   493280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19804e+03    2.28385e+04    1.61034e+04    1.32115e+03   -3.89876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87473e+03    1.49329e+05    4.73496e+05   -2.72507e+04   -3.50316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79566e+04   -2.83819e+06    5.30009e+05   -2.30818e+06    4.61622e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98819e+02   -2.12516e+02   -4.49994e+01    3.86513e-06

           Step           Time
      246645000   493290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02437e+03    2.31354e+04    1.61982e+04    1.48275e+03   -3.97881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87155e+03    1.49327e+05    4.77278e+05   -2.72672e+04   -3.50724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77279e+04   -2.83844e+06    5.27172e+05   -2.31127e+06    4.61730e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97219e+02   -2.12773e+02    4.11757e+01    3.92835e-06

           Step           Time
      246650000   493300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07701e+03    2.28226e+04    1.59948e+04    1.38798e+03   -3.93036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05615e+03    1.49700e+05    4.76774e+05   -2.71917e+04   -3.50392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80254e+04   -2.83521e+06    5.27907e+05   -2.30730e+06    4.61779e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97634e+02   -2.11598e+02    9.37212e+01    3.84711e-06

           Step           Time
      246655000   493310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01606e+03    2.28578e+04    1.62354e+04    1.31235e+03   -3.90129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98070e+03    1.49688e+05    4.76233e+05   -2.71922e+04   -3.50245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79717e+04   -2.83425e+06    5.28943e+05   -2.30531e+06    4.61760e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98218e+02   -2.11606e+02    7.13545e+01    3.95790e-06

           Step           Time
      246660000   493320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22218e+03    2.23330e+04    1.61341e+04    1.46779e+03   -3.98759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87895e+03    1.49865e+05    4.77202e+05   -2.72700e+04   -3.50621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79951e+04   -2.83737e+06    5.28286e+05   -2.30908e+06    4.61846e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97848e+02   -2.12816e+02    7.43992e+01    3.92970e-06

           Step           Time
      246665000   493330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.57511e+03    2.27689e+04    1.61019e+04    1.40373e+03   -3.90732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78355e+03    1.49604e+05    4.80008e+05   -2.72007e+04   -3.50990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79188e+04   -2.83785e+06    5.27864e+05   -2.30998e+06    4.61916e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97610e+02   -2.11737e+02    6.06382e+01    3.85995e-06

           Step           Time
      246670000   493340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99037e+03    2.25623e+04    1.60326e+04    1.25916e+03   -3.85471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85737e+03    1.50352e+05    4.71852e+05   -2.71964e+04   -3.50137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79938e+04   -2.83752e+06    5.26491e+05   -2.31103e+06    4.61966e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96836e+02   -2.11670e+02   -1.38448e+02    3.70607e-06

           Step           Time
      246675000   493350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.83641e+03    2.24387e+04    1.59877e+04    1.33592e+03   -3.77722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98929e+03    1.50390e+05    4.76413e+05   -2.71977e+04   -3.50335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79418e+04   -2.83499e+06    5.28136e+05   -2.30685e+06    4.62027e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97763e+02   -2.11690e+02    4.29289e+01    3.76772e-06

           Step           Time
      246680000   493360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.89181e+03    2.25831e+04    1.59231e+04    1.38998e+03   -3.78326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91883e+03    1.50257e+05    4.74457e+05   -2.71912e+04   -3.50318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78500e+04   -2.83688e+06    5.28225e+05   -2.30866e+06    4.62059e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97813e+02   -2.11590e+02   -1.45622e+01    4.02939e-06

           Step           Time
      246685000   493370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09208e+03    2.28949e+04    1.59664e+04    1.30095e+03   -3.83065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93439e+03    1.50040e+05    4.74778e+05   -2.72220e+04   -3.50127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78398e+04   -2.83448e+06    5.30234e+05   -2.30424e+06    4.62111e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98946e+02   -2.12069e+02    1.10445e+01    3.90360e-06

           Step           Time
      246690000   493380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08170e+03    2.27263e+04    1.60655e+04    1.32890e+03   -3.84654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97215e+03    1.49960e+05    4.73846e+05   -2.72392e+04   -3.50234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80855e+04   -2.83636e+06    5.29021e+05   -2.30734e+06    4.62198e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98262e+02   -2.12337e+02   -1.56884e+01    3.86983e-06

           Step           Time
      246695000   493390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.75110e+03    2.26512e+04    1.59848e+04    1.41183e+03   -3.94150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07957e+03    1.50144e+05    4.75497e+05   -2.72678e+04   -3.50749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80113e+04   -2.84017e+06    5.27347e+05   -2.31282e+06    4.62241e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97318e+02   -2.12782e+02   -7.75601e+00    3.79593e-06

           Step           Time
      246700000   493400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06801e+03    2.29465e+04    1.58972e+04    1.33649e+03   -3.82404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85626e+03    1.50038e+05    4.75266e+05   -2.72348e+04   -3.50274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81558e+04   -2.83524e+06    5.26150e+05   -2.30909e+06    4.62302e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96644e+02   -2.12268e+02    4.76145e+01    3.85839e-06

           Step           Time
      246705000   493410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96567e+03    2.30114e+04    1.59703e+04    1.43036e+03   -3.74680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83914e+03    1.49479e+05    4.74482e+05   -2.72729e+04   -3.50137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78982e+04   -2.83531e+06    5.27133e+05   -2.30818e+06    4.62316e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97197e+02   -2.12861e+02   -1.02418e+01    3.76177e-06

           Step           Time
      246710000   493420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.90254e+03    2.29027e+04    1.60351e+04    1.44897e+03   -3.90799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95109e+03    1.50374e+05    4.72749e+05   -2.71890e+04   -3.49861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79163e+04   -2.83342e+06    5.26834e+05   -2.30659e+06    4.62384e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97029e+02   -2.11556e+02   -3.16561e+01    3.78937e-06

           Step           Time
      246715000   493430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19793e+03    2.30436e+04    1.57596e+04    1.30792e+03   -3.83311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89297e+03    1.49976e+05    4.75435e+05   -2.72328e+04   -3.50322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79219e+04   -2.83575e+06    5.29218e+05   -2.30653e+06    4.62454e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98373e+02   -2.12237e+02    2.69173e+01    3.90293e-06

           Step           Time
      246720000   493440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07647e+03    2.25268e+04    1.56917e+04    1.39809e+03   -3.90572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88083e+03    1.50318e+05    4.71591e+05   -2.71948e+04   -3.49961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80675e+04   -2.83616e+06    5.28142e+05   -2.30801e+06    4.62510e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97766e+02   -2.11646e+02   -6.57806e+01    3.82723e-06

           Step           Time
      246725000   493450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40131e+03    2.25244e+04    1.60068e+04    1.34551e+03   -3.92277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91262e+03    1.50257e+05    4.75611e+05   -2.72346e+04   -3.50305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82757e+04   -2.83488e+06    5.28524e+05   -2.30635e+06    4.62591e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97982e+02   -2.12265e+02    2.25597e+00    3.94763e-06

           Step           Time
      246730000   493460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29988e+03    2.26147e+04    1.58990e+04    1.37375e+03   -3.81497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95154e+03    1.50401e+05    4.77152e+05   -2.72395e+04   -3.50622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79848e+04   -2.83660e+06    5.29050e+05   -2.30755e+06    4.62592e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98278e+02   -2.12341e+02    3.26926e+01    3.92165e-06

           Step           Time
      246735000   493470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13023e+03    2.25828e+04    1.59652e+04    1.38602e+03   -3.79141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89980e+03    1.50809e+05    4.71257e+05   -2.72041e+04   -3.49956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79975e+04   -2.83553e+06    5.27765e+05   -2.30776e+06    4.62683e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97554e+02   -2.11790e+02   -8.66517e+01    3.93506e-06

           Step           Time
      246740000   493480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21225e+03    2.24701e+04    1.61525e+04    1.33346e+03   -3.85943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90842e+03    1.50138e+05    4.79069e+05   -2.72401e+04   -3.50766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80190e+04   -2.83645e+06    5.28126e+05   -2.30833e+06    4.62706e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97757e+02   -2.12350e+02    1.28358e+02    3.84739e-06

           Step           Time
      246745000   493490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35498e+03    2.25343e+04    1.60199e+04    1.36591e+03   -3.87391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85491e+03    1.50271e+05    4.76900e+05   -2.72124e+04   -3.50231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79392e+04   -2.83316e+06    5.28703e+05   -2.30446e+06    4.62784e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98083e+02   -2.11920e+02    6.77700e+01    3.86289e-06

           Step           Time
      246750000   493500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.91822e+03    2.27269e+04    1.59517e+04    1.36724e+03   -3.78671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88118e+03    1.50297e+05    4.79475e+05   -2.72965e+04   -3.51002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77502e+04   -2.83873e+06    5.28693e+05   -2.31004e+06    4.62854e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98077e+02   -2.13230e+02    1.55878e+02    3.91334e-06

           Step           Time
      246755000   493510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04451e+03    2.24989e+04    1.61912e+04    1.41317e+03   -3.93001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94124e+03    1.50418e+05    4.77667e+05   -2.72491e+04   -3.50652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80824e+04   -2.83644e+06    5.28032e+05   -2.30841e+06    4.62890e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97704e+02   -2.12491e+02    6.36656e+01    3.82944e-06

           Step           Time
      246760000   493520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18488e+03    2.27273e+04    1.59499e+04    1.31739e+03   -3.91617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.77557e+03    1.49755e+05    4.76429e+05   -2.72323e+04   -3.50537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80823e+04   -2.83730e+06    5.25855e+05   -2.31144e+06    4.62977e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96477e+02   -2.12229e+02    1.07820e+01    3.76893e-06

           Step           Time
      246765000   493530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99845e+03    2.25604e+04    1.59012e+04    1.29274e+03   -3.82212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09145e+03    1.50294e+05    4.74634e+05   -2.72120e+04   -3.50013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79341e+04   -2.83346e+06    5.28387e+05   -2.30507e+06    4.63036e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97905e+02   -2.11913e+02    3.69562e+01    3.88040e-06

           Step           Time
      246770000   493540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02708e+03    2.26144e+04    1.60640e+04    1.39653e+03   -4.04176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.77530e+03    1.50496e+05    4.77129e+05   -2.72378e+04   -3.50424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79870e+04   -2.83504e+06    5.26062e+05   -2.30897e+06    4.63073e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96594e+02   -2.12315e+02    4.62982e+01    3.82558e-06

           Step           Time
      246775000   493550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.90730e+03    2.25559e+04    1.59930e+04    1.46441e+03   -3.91897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75204e+03    1.50247e+05    4.73391e+05   -2.72348e+04   -3.50160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80312e+04   -2.83641e+06    5.28701e+05   -2.30771e+06    4.63132e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98082e+02   -2.12268e+02   -3.16633e+01    3.83180e-06

Writing checkpoint, step 246775800 at Mon Aug 25 18:52:56 2025


           Step           Time
      246780000   493560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25252e+03    2.30098e+04    1.60438e+04    1.38365e+03   -4.00822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.74083e+03    1.49696e+05    4.77496e+05   -2.72467e+04   -3.50642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81113e+04   -2.83694e+06    5.29632e+05   -2.30731e+06    4.63146e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98606e+02   -2.12454e+02    2.94679e+01    3.99684e-06

           Step           Time
      246785000   493570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13732e+03    2.28817e+04    1.60196e+04    1.29753e+03   -3.89215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87435e+03    1.49845e+05    4.75386e+05   -2.72536e+04   -3.50461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81942e+04   -2.83712e+06    5.27135e+05   -2.30998e+06    4.63217e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97199e+02   -2.12560e+02    2.66645e+01    3.99451e-06

           Step           Time
      246790000   493580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97267e+03    2.27758e+04    1.60319e+04    1.39091e+03   -3.98350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88886e+03    1.50075e+05    4.72176e+05   -2.72272e+04   -3.49911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79256e+04   -2.83509e+06    5.28410e+05   -2.30668e+06    4.63258e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97918e+02   -2.12150e+02   -5.43438e+01    3.98274e-06

           Step           Time
      246795000   493590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20495e+03    2.30484e+04    1.59690e+04    1.26643e+03   -3.90436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91848e+03    1.49815e+05    4.73719e+05   -2.71924e+04   -3.49710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79212e+04   -2.83134e+06    5.28374e+05   -2.30296e+06    4.63328e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97897e+02   -2.11608e+02    2.30054e+01    4.02227e-06

           Step           Time
      246800000   493600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11501e+03    2.29350e+04    1.59798e+04    1.39717e+03   -3.87194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.73775e+03    1.49613e+05    4.76161e+05   -2.72420e+04   -3.50704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78982e+04   -2.83932e+06    5.25059e+05   -2.31426e+06    4.63400e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96028e+02   -2.12381e+02   -2.57081e+00    3.86552e-06

           Step           Time
      246805000   493610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.86283e+03    2.28157e+04    1.58408e+04    1.32440e+03   -3.86363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97679e+03    1.50425e+05    4.75787e+05   -2.71750e+04   -3.50704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79607e+04   -2.83909e+06    5.26159e+05   -2.31293e+06    4.63439e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96648e+02   -2.11338e+02   -3.00004e+00    3.73422e-06

           Step           Time
      246810000   493620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19841e+03    2.29175e+04    1.61050e+04    1.42058e+03   -3.90388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04473e+03    1.49943e+05    4.74386e+05   -2.72002e+04   -3.49791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82067e+04   -2.83079e+06    5.27782e+05   -2.30301e+06    4.63481e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97564e+02   -2.11729e+02    1.21088e+01    3.89806e-06

           Step           Time
      246815000   493630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03042e+03    2.26678e+04    1.60841e+04    1.35424e+03   -3.90603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95185e+03    1.49870e+05    4.77745e+05   -2.72264e+04   -3.50590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79038e+04   -2.83642e+06    5.29893e+05   -2.30653e+06    4.63527e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98754e+02   -2.12137e+02    1.00587e+02    3.90774e-06

           Step           Time
      246820000   493640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39196e+03    2.30308e+04    1.60323e+04    1.32209e+03   -3.98240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88145e+03    1.49947e+05    4.73023e+05   -2.72399e+04   -3.49835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78876e+04   -2.83305e+06    5.26364e+05   -2.30669e+06    4.63654e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96764e+02   -2.12348e+02   -4.83389e+01    3.83453e-06

           Step           Time
      246825000   493650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16639e+03    2.31543e+04    1.58775e+04    1.35698e+03   -3.88907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.77898e+03    1.49998e+05    4.75207e+05   -2.72056e+04   -3.50295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80183e+04   -2.83549e+06    5.27749e+05   -2.30774e+06    4.63661e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97545e+02   -2.11814e+02   -4.62541e+01    3.93552e-06

           Step           Time
      246830000   493660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12602e+03    2.30014e+04    1.60332e+04    1.38735e+03   -3.96559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92118e+03    1.50054e+05    4.76227e+05   -2.72428e+04   -3.50344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78809e+04   -2.83502e+06    5.29477e+05   -2.30554e+06    4.63699e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98519e+02   -2.12392e+02    3.53557e+01    3.95843e-06

           Step           Time
      246835000   493670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05643e+03    2.26916e+04    1.59491e+04    1.22774e+03   -3.90039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84277e+03    1.49952e+05    4.76618e+05   -2.72507e+04   -3.50697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79427e+04   -2.83884e+06    5.28856e+05   -2.30999e+06    4.63710e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98169e+02   -2.12516e+02    5.40882e+00    3.93283e-06

           Step           Time
      246840000   493680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35727e+03    2.30680e+04    1.61040e+04    1.34337e+03   -3.90031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88193e+03    1.49495e+05    4.74931e+05   -2.72283e+04   -3.50282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81650e+04   -2.83560e+06    5.30860e+05   -2.30474e+06    4.63769e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99299e+02   -2.12167e+02   -3.77801e+01    3.86585e-06

           Step           Time
      246845000   493690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17639e+03    2.24711e+04    1.62034e+04    1.30532e+03   -3.94914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89962e+03    1.49946e+05    4.76358e+05   -2.71766e+04   -3.50468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77434e+04   -2.83670e+06    5.28296e+05   -2.30841e+06    4.63836e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97853e+02   -2.11362e+02   -1.41341e+01    3.69918e-06

           Step           Time
      246850000   493700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10121e+03    2.27514e+04    1.60981e+04    1.34193e+03   -3.89664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99254e+03    1.49572e+05    4.77353e+05   -2.72293e+04   -3.50264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77498e+04   -2.83381e+06    5.29024e+05   -2.30478e+06    4.63890e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98264e+02   -2.12182e+02    1.06967e+02    3.66891e-06

           Step           Time
      246855000   493710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09283e+03    2.25537e+04    1.60000e+04    1.41149e+03   -3.90402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.74395e+03    1.49695e+05    4.75479e+05   -2.72200e+04   -3.50336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80736e+04   -2.83644e+06    5.26997e+05   -2.30944e+06    4.63945e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97121e+02   -2.12038e+02   -1.32621e+01    3.84652e-06

           Step           Time
      246860000   493720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21096e+03    2.31698e+04    1.61491e+04    1.35231e+03   -4.01314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03425e+03    1.49642e+05    4.72737e+05   -2.71734e+04   -3.49715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79659e+04   -2.83208e+06    5.29750e+05   -2.30233e+06    4.63990e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98673e+02   -2.11313e+02   -8.17912e+01    3.74691e-06

           Step           Time
      246865000   493730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17850e+03    2.25473e+04    1.60463e+04    1.45604e+03   -3.89610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.76173e+03    1.50244e+05    4.76905e+05   -2.72704e+04   -3.50649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78214e+04   -2.83769e+06    5.28170e+05   -2.30952e+06    4.64048e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97783e+02   -2.12822e+02    1.82530e+01    3.79839e-06

           Step           Time
      246870000   493740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18806e+03    2.30454e+04    1.59688e+04    1.36659e+03   -3.94004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78032e+03    1.50157e+05    4.78986e+05   -2.72168e+04   -3.50627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79838e+04   -2.83495e+06    5.29628e+05   -2.30533e+06    4.64139e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98604e+02   -2.11987e+02    9.39750e+01    3.78624e-06

           Step           Time
      246875000   493750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09421e+03    2.25228e+04    1.57365e+04    1.38496e+03   -3.90093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97119e+03    1.50688e+05    4.78356e+05   -2.72339e+04   -3.50821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80273e+04   -2.83756e+06    5.29396e+05   -2.30816e+06    4.64137e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98474e+02   -2.12254e+02    7.58779e+01    3.90479e-06

           Step           Time
      246880000   493760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24725e+03    2.31735e+04    1.59939e+04    1.36575e+03   -4.01832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97936e+03    1.49983e+05    4.74629e+05   -2.71902e+04   -3.49921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81195e+04   -2.83192e+06    5.27361e+05   -2.30456e+06    4.64258e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97326e+02   -2.11575e+02    1.20218e+01    3.77270e-06

           Step           Time
      246885000   493770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.86679e+03    2.26868e+04    1.59815e+04    1.31701e+03   -3.97009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82445e+03    1.49996e+05    4.75064e+05   -2.72022e+04   -3.50289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80147e+04   -2.83631e+06    5.28377e+05   -2.30793e+06    4.64270e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97899e+02   -2.11761e+02   -2.69350e+01    3.78164e-06

           Step           Time
      246890000   493780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23606e+03    2.23824e+04    1.61062e+04    1.38930e+03   -4.02049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88012e+03    1.50572e+05    4.75827e+05   -2.72258e+04   -3.50258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80694e+04   -2.83436e+06    5.28185e+05   -2.30618e+06    4.64320e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97791e+02   -2.12128e+02    1.18675e-01    4.00596e-06

           Step           Time
      246895000   493790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.87495e+03    2.22746e+04    1.59149e+04    1.34949e+03   -3.99310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88599e+03    1.50604e+05    4.74920e+05   -2.72492e+04   -3.50336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79389e+04   -2.83684e+06    5.27477e+05   -2.30936e+06    4.64368e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97392e+02   -2.12492e+02   -1.10645e+01    3.79130e-06

           Step           Time
      246900000   493800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47626e+03    2.22300e+04    1.61290e+04    1.41158e+03   -3.96162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82994e+03    1.50269e+05    4.75686e+05   -2.72382e+04   -3.50267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80342e+04   -2.83480e+06    5.28688e+05   -2.30612e+06    4.64448e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98074e+02   -2.12320e+02   -2.53598e+01    3.63627e-06

           Step           Time
      246905000   493810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33348e+03    2.30172e+04    1.60106e+04    1.46297e+03   -3.87023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84842e+03    1.50338e+05    4.73230e+05   -2.71517e+04   -3.49815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80154e+04   -2.83192e+06    5.30022e+05   -2.30190e+06    4.64523e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98827e+02   -2.10976e+02   -7.31778e+01    3.64688e-06

           Step           Time
      246910000   493820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01533e+03    2.25536e+04    1.58772e+04    1.32189e+03   -3.90054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00539e+03    1.50397e+05    4.74283e+05   -2.72233e+04   -3.50295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79054e+04   -2.83672e+06    5.25914e+05   -2.31080e+06    4.64611e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96510e+02   -2.12090e+02   -1.27829e+01    3.86347e-06

           Step           Time
      246915000   493830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22034e+03    2.26834e+04    1.58076e+04    1.39261e+03   -3.84606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88460e+03    1.50368e+05    4.77422e+05   -2.72498e+04   -3.50502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80798e+04   -2.83526e+06    5.26891e+05   -2.30837e+06    4.64674e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97061e+02   -2.12501e+02    7.01021e+01    4.03272e-06

           Step           Time
      246920000   493840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03245e+03    2.28738e+04    1.59978e+04    1.33008e+03   -4.00591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87444e+03    1.50046e+05    4.76738e+05   -2.72432e+04   -3.50394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79397e+04   -2.83536e+06    5.28920e+05   -2.30644e+06    4.64673e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98205e+02   -2.12399e+02    1.02509e+02    3.93475e-06

           Step           Time
      246925000   493850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33744e+03    2.25191e+04    1.61162e+04    1.36690e+03   -4.05124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90969e+03    1.50214e+05    4.78459e+05   -2.72206e+04   -3.50619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81189e+04   -2.83542e+06    5.27340e+05   -2.30808e+06    4.64788e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97314e+02   -2.12048e+02    8.10026e+01    3.79121e-06

           Step           Time
      246930000   493860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26737e+03    2.28393e+04    1.59765e+04    1.41097e+03   -3.92566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93084e+03    1.50579e+05    4.77979e+05   -2.71962e+04   -3.50592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81719e+04   -2.83489e+06    5.29963e+05   -2.30493e+06    4.64801e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98793e+02   -2.11667e+02    6.48033e+01    3.94982e-06

           Step           Time
      246935000   493870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11530e+03    2.23624e+04    1.60609e+04    1.41682e+03   -3.95055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88187e+03    1.50217e+05    4.75234e+05   -2.72885e+04   -3.50490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79623e+04   -2.83788e+06    5.29212e+05   -2.30867e+06    4.64806e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98370e+02   -2.13105e+02    2.56637e+01    3.87410e-06

           Step           Time
      246940000   493880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16701e+03    2.23460e+04    1.58030e+04    1.44540e+03   -3.87840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91984e+03    1.50696e+05    4.72808e+05   -2.72203e+04   -3.49990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78519e+04   -2.83496e+06    5.30358e+05   -2.30461e+06    4.64899e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99016e+02   -2.12042e+02   -8.18718e+01    3.92863e-06

           Step           Time
      246945000   493890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09581e+03    2.26566e+04    1.59122e+04    1.38153e+03   -3.89390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91539e+03    1.50596e+05    4.72795e+05   -2.72210e+04   -3.49702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78544e+04   -2.83193e+06    5.29074e+05   -2.30285e+06    4.64947e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98292e+02   -2.12053e+02   -2.32424e+01    3.81671e-06

           Step           Time
      246950000   493900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.56392e+03    2.25854e+04    1.60125e+04    1.35925e+03   -3.91326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91439e+03    1.50305e+05    4.76458e+05   -2.71790e+04   -3.50426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80961e+04   -2.83505e+06    5.29734e+05   -2.30532e+06    4.65020e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98664e+02   -2.11400e+02   -2.33605e+01    3.80325e-06

           Step           Time
      246955000   493910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03734e+03    2.23406e+04    1.59487e+04    1.41747e+03   -3.87976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04264e+03    1.50255e+05    4.75935e+05   -2.72419e+04   -3.50342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79552e+04   -2.83561e+06    5.28453e+05   -2.30715e+06    4.65053e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97942e+02   -2.12378e+02    5.03485e+01    3.67103e-06

           Step           Time
      246960000   493920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06077e+03    2.24458e+04    1.60025e+04    1.31009e+03   -3.87439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86925e+03    1.50507e+05    4.74335e+05   -2.72256e+04   -3.50425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78960e+04   -2.83793e+06    5.27190e+05   -2.31074e+06    4.65118e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97230e+02   -2.12125e+02   -2.96302e+01    3.86326e-06

           Step           Time
      246965000   493930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19692e+03    2.29557e+04    1.60827e+04    1.31935e+03   -3.90899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89208e+03    1.50147e+05    4.75891e+05   -2.72557e+04   -3.50067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79111e+04   -2.83244e+06    5.29698e+05   -2.30274e+06    4.65137e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98643e+02   -2.12593e+02    5.06501e+01    3.99958e-06

           Step           Time
      246970000   493940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17240e+03    2.28683e+04    1.58043e+04    1.31164e+03   -3.90886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97327e+03    1.49816e+05    4.77460e+05   -2.72411e+04   -3.50516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.76976e+04   -2.83621e+06    5.28926e+05   -2.30729e+06    4.65221e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98208e+02   -2.12367e+02    5.93677e+01    3.69708e-06

           Step           Time
      246975000   493950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.55920e+03    2.27773e+04    1.60765e+04    1.30673e+03   -3.88646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75289e+03    1.50056e+05    4.72968e+05   -2.72312e+04   -3.50137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81086e+04   -2.83589e+06    5.31920e+05   -2.30397e+06    4.65280e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99897e+02   -2.12212e+02   -1.25325e+02    3.92941e-06

           Step           Time
      246980000   493960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.86590e+03    2.29202e+04    1.58580e+04    1.39143e+03   -3.87962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90348e+03    1.50181e+05    4.77592e+05   -2.72278e+04   -3.50650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81252e+04   -2.83677e+06    5.29238e+05   -2.30753e+06    4.65296e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98384e+02   -2.12159e+02    6.52101e+01    3.75918e-06

           Step           Time
      246985000   493970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05074e+03    2.25063e+04    1.60146e+04    1.47321e+03   -3.85858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98827e+03    1.50709e+05    4.74538e+05   -2.72185e+04   -3.50139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79501e+04   -2.83424e+06    5.28019e+05   -2.30622e+06    4.65416e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97697e+02   -2.12015e+02    1.72999e+01    3.99033e-06

           Step           Time
      246990000   493980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18543e+03    2.29105e+04    1.58164e+04    1.28414e+03   -3.92363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90796e+03    1.49791e+05    4.72973e+05   -2.71915e+04   -3.50028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78292e+04   -2.83570e+06    5.30670e+05   -2.30503e+06    4.65413e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99192e+02   -2.11594e+02   -7.35976e+01    3.90453e-06

           Step           Time
      246995000   493990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27110e+03    2.26165e+04    1.60611e+04    1.36869e+03   -3.89900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.77353e+03    1.50269e+05    4.77659e+05   -2.72283e+04   -3.50496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79507e+04   -2.83512e+06    5.29423e+05   -2.30570e+06    4.65505e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98489e+02   -2.12167e+02    6.12495e+01    3.90153e-06

           Step           Time
      247000000   494000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14945e+03    2.28365e+04    1.60553e+04    1.35852e+03   -3.85554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96992e+03    1.50122e+05    4.76200e+05   -2.72493e+04   -3.50285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81753e+04   -2.83408e+06    5.30494e+05   -2.30359e+06    4.65582e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99093e+02   -2.12493e+02    3.01957e+01    3.83481e-06

           Step           Time
      247005000   494010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24565e+03    2.25719e+04    1.60868e+04    1.45593e+03   -3.94748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00983e+03    1.49665e+05    4.76866e+05   -2.72578e+04   -3.50723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77743e+04   -2.83876e+06    5.29010e+05   -2.30975e+06    4.65626e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98256e+02   -2.12626e+02    2.61048e+01    3.81048e-06

           Step           Time
      247010000   494020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99963e+03    2.23338e+04    1.61278e+04    1.32665e+03   -3.92959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01427e+03    1.49887e+05    4.75692e+05   -2.72542e+04   -3.50643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80021e+04   -2.83923e+06    5.29966e+05   -2.30926e+06    4.65670e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98795e+02   -2.12571e+02    3.03993e+01    3.92761e-06

           Step           Time
      247015000   494030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18810e+03    2.29309e+04    1.59523e+04    1.35100e+03   -3.97305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97710e+03    1.49916e+05    4.77255e+05   -2.72576e+04   -3.50680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79183e+04   -2.83754e+06    5.27512e+05   -2.31003e+06    4.65753e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97411e+02   -2.12623e+02    4.34988e+01    3.82369e-06

           Step           Time
      247020000   494040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98677e+03    2.30529e+04    1.58909e+04    1.30433e+03   -3.83061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93355e+03    1.50017e+05    4.76756e+05   -2.72015e+04   -3.50410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79101e+04   -2.83528e+06    5.27539e+05   -2.30774e+06    4.65824e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97427e+02   -2.11750e+02    4.44223e+01    3.94927e-06

           Step           Time
      247025000   494050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97002e+03    2.26600e+04    1.60933e+04    1.39492e+03   -3.92473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99808e+03    1.50487e+05    4.75178e+05   -2.71846e+04   -3.50120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78881e+04   -2.83364e+06    5.30684e+05   -2.30296e+06    4.65840e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99200e+02   -2.11486e+02    2.37510e+00    3.78722e-06

           Step           Time
      247030000   494060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05695e+03    2.24412e+04    1.58444e+04    1.37512e+03   -3.84507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97468e+03    1.50350e+05    4.74437e+05   -2.71992e+04   -3.50295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79486e+04   -2.83657e+06    5.28644e+05   -2.30792e+06    4.65906e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98050e+02   -2.11714e+02   -4.09999e+01    3.84746e-06

           Step           Time
      247035000   494070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09457e+03    2.32002e+04    1.60301e+04    1.40086e+03   -3.91752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95890e+03    1.50034e+05    4.74548e+05   -2.72507e+04   -3.50168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81355e+04   -2.83444e+06    5.30946e+05   -2.30350e+06    4.65998e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99347e+02   -2.12516e+02    1.41957e+01    3.98625e-06

           Step           Time
      247040000   494080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12815e+03    2.26861e+04    1.61735e+04    1.47508e+03   -3.92193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99460e+03    1.50331e+05    4.72032e+05   -2.72442e+04   -3.50049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79376e+04   -2.83590e+06    5.29084e+05   -2.30682e+06    4.66044e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98298e+02   -2.12415e+02   -8.01052e+01    3.86401e-06

           Step           Time
      247045000   494090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06702e+03    2.30289e+04    1.61453e+04    1.34720e+03   -4.06913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90798e+03    1.50023e+05    4.76041e+05   -2.72264e+04   -3.50159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79570e+04   -2.83337e+06    5.28567e+05   -2.30480e+06    4.66151e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98006e+02   -2.12136e+02    8.53231e+01    3.83261e-06

           Step           Time
      247050000   494100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18412e+03    2.29162e+04    1.61944e+04    1.38471e+03   -4.00484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82825e+03    1.50445e+05    4.77972e+05   -2.72428e+04   -3.50739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80243e+04   -2.83669e+06    5.30698e+05   -2.30599e+06    4.66172e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99208e+02   -2.12393e+02    5.85803e+01    3.90333e-06

           Step           Time
      247055000   494110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22102e+03    2.26005e+04    1.59453e+04    1.36825e+03   -3.98425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95738e+03    1.50272e+05    4.72312e+05   -2.72080e+04   -3.49753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79672e+04   -2.83308e+06    5.28748e+05   -2.30433e+06    4.66229e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98108e+02   -2.11851e+02   -3.39460e+01    3.90711e-06

           Step           Time
      247060000   494120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.86382e+03    2.22998e+04    1.59428e+04    1.35961e+03   -3.88290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85635e+03    1.50690e+05    4.76370e+05   -2.71977e+04   -3.50929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80765e+04   -2.84091e+06    5.27431e+05   -2.31348e+06    4.66279e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97366e+02   -2.11690e+02   -4.60929e+01    3.71406e-06

           Step           Time
      247065000   494130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96258e+03    2.32367e+04    1.60224e+04    1.39703e+03   -3.92013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78054e+03    1.50142e+05    4.75404e+05   -2.72540e+04   -3.50338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80504e+04   -2.83556e+06    5.28154e+05   -2.30741e+06    4.66326e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97773e+02   -2.12567e+02   -1.22505e+01    3.87337e-06

           Step           Time
      247070000   494140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27415e+03    2.31045e+04    1.61430e+04    1.31914e+03   -3.92808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79733e+03    1.50618e+05    4.75116e+05   -2.72184e+04   -3.50144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79474e+04   -2.83327e+06    5.29951e+05   -2.30332e+06    4.66398e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98786e+02   -2.12013e+02   -9.88874e+00    3.84194e-06

           Step           Time
      247075000   494150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23232e+03    2.27607e+04    1.62361e+04    1.41487e+03   -3.80945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88450e+03    1.50170e+05    4.73679e+05   -2.71822e+04   -3.49871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81074e+04   -2.83222e+06    5.28026e+05   -2.30419e+06    4.66398e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97701e+02   -2.11449e+02   -2.90388e+01    3.85932e-06

           Step           Time
      247080000   494160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98554e+03    2.24594e+04    1.60078e+04    1.41001e+03   -3.74590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89031e+03    1.50066e+05    4.73144e+05   -2.72494e+04   -3.50068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79903e+04   -2.83573e+06    5.26663e+05   -2.30906e+06    4.66450e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96933e+02   -2.12495e+02   -5.18326e+01    3.86620e-06

           Step           Time
      247085000   494170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.87212e+03    2.24932e+04    1.60538e+04    1.42937e+03   -3.83300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06927e+03    1.50314e+05    4.75081e+05   -2.71890e+04   -3.50502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79755e+04   -2.83775e+06    5.28423e+05   -2.30932e+06    4.66507e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97925e+02   -2.11555e+02    3.69794e+00    3.82651e-06

           Step           Time
      247090000   494180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18561e+03    2.25648e+04    1.62134e+04    1.38115e+03   -3.91399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89768e+03    1.50413e+05    4.75721e+05   -2.72338e+04   -3.50344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80701e+04   -2.83514e+06    5.28120e+05   -2.30702e+06    4.66561e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97754e+02   -2.12253e+02    2.84678e+01    3.83989e-06

           Step           Time
      247095000   494190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11798e+03    2.24012e+04    1.57429e+04    1.38923e+03   -3.82336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07829e+03    1.50761e+05    4.76221e+05   -2.72326e+04   -3.50380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80086e+04   -2.83513e+06    5.30531e+05   -2.30460e+06    4.66554e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99114e+02   -2.12234e+02    6.36971e+01    4.01061e-06

           Step           Time
      247100000   494200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20126e+03    2.27611e+04    1.59791e+04    1.34558e+03   -3.96083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04144e+03    1.50010e+05    4.76145e+05   -2.72244e+04   -3.50343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80440e+04   -2.83509e+06    5.31305e+05   -2.30379e+06    4.66659e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99550e+02   -2.12107e+02    3.33084e+01    3.93451e-06

           Step           Time
      247105000   494210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35535e+03    2.26228e+04    1.60081e+04    1.36654e+03   -4.02075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88201e+03    1.50159e+05    4.75608e+05   -2.72396e+04   -3.50211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79017e+04   -2.83447e+06    5.28934e+05   -2.30554e+06    4.66720e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98213e+02   -2.12342e+02    1.06906e+01    3.92788e-06

           Step           Time
      247110000   494220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17038e+03    2.26633e+04    1.58956e+04    1.38800e+03   -3.77540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05419e+03    1.50383e+05    4.79152e+05   -2.71973e+04   -3.50666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80108e+04   -2.83492e+06    5.28668e+05   -2.30625e+06    4.66850e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98063e+02   -2.11684e+02    1.22052e+02    3.92783e-06

           Step           Time
      247115000   494230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.84174e+03    2.32486e+04    1.60713e+04    1.33152e+03   -3.82013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96599e+03    1.49907e+05    4.75217e+05   -2.72815e+04   -3.50225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79376e+04   -2.83483e+06    5.30140e+05   -2.30469e+06    4.66840e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98893e+02   -2.12995e+02    8.85689e+01    3.83988e-06

           Step           Time
      247120000   494240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07110e+03    2.26850e+04    1.60416e+04    1.40540e+03   -4.03290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03417e+03    1.50271e+05    4.75343e+05   -2.72097e+04   -3.50035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81589e+04   -2.83258e+06    5.29026e+05   -2.30355e+06    4.66886e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98265e+02   -2.11878e+02    3.74263e+01    4.00469e-06

           Step           Time
      247125000   494250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13824e+03    2.32634e+04    1.59703e+04    1.39209e+03   -3.93674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93792e+03    1.50433e+05    4.75828e+05   -2.71870e+04   -3.50264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81193e+04   -2.83368e+06    5.28344e+05   -2.30534e+06    4.67004e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97880e+02   -2.11524e+02    2.04497e+00    3.89930e-06

           Step           Time
      247130000   494260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34211e+03    2.28453e+04    1.59393e+04    1.38373e+03   -3.87739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97939e+03    1.50556e+05    4.79207e+05   -2.72984e+04   -3.50725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82407e+04   -2.83493e+06    5.30369e+05   -2.30457e+06    4.67020e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99022e+02   -2.13259e+02    1.61799e+02    3.97998e-06

           Step           Time
      247135000   494270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.85174e+03    2.25957e+04    1.59701e+04    1.38796e+03   -3.91061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96358e+03    1.49894e+05    4.75525e+05   -2.72301e+04   -3.50456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79749e+04   -2.83754e+06    5.29904e+05   -2.30763e+06    4.67032e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98760e+02   -2.12195e+02    1.59970e+00    3.74570e-06

           Step           Time
      247140000   494280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.92558e+03    2.29591e+04    1.60696e+04    1.34399e+03   -3.81762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84056e+03    1.50232e+05    4.77050e+05   -2.72472e+04   -3.50502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79288e+04   -2.83573e+06    5.27911e+05   -2.30782e+06    4.67098e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97636e+02   -2.12461e+02    5.84833e+01    3.85088e-06

Writing checkpoint, step 247141100 at Mon Aug 25 19:07:56 2025


           Step           Time
      247145000   494290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97119e+03    2.26205e+04    1.59512e+04    1.39531e+03   -3.85465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88810e+03    1.49833e+05    4.72896e+05   -2.71983e+04   -3.50176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81135e+04   -2.83714e+06    5.28944e+05   -2.30820e+06    4.67146e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98219e+02   -2.11699e+02   -8.75075e+01    3.86424e-06

           Step           Time
      247150000   494300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16089e+03    2.26080e+04    1.60609e+04    1.37643e+03   -4.00467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00947e+03    1.50563e+05    4.74676e+05   -2.72067e+04   -3.50202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80512e+04   -2.83473e+06    5.30057e+05   -2.30467e+06    4.67180e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98846e+02   -2.11830e+02   -4.48553e+01    3.85590e-06

           Step           Time
      247155000   494310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00850e+03    2.24132e+04    1.58556e+04    1.43869e+03   -3.84441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86619e+03    1.50737e+05    4.71129e+05   -2.71872e+04   -3.49907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81327e+04   -2.83553e+06    5.28335e+05   -2.30719e+06    4.67256e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97875e+02   -2.11528e+02   -1.16369e+02    3.82224e-06

           Step           Time
      247160000   494320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08403e+03    2.29904e+04    1.59241e+04    1.45146e+03   -3.91120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83999e+03    1.50115e+05    4.76900e+05   -2.72232e+04   -3.50508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79686e+04   -2.83594e+06    5.27713e+05   -2.30823e+06    4.67354e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97525e+02   -2.12087e+02    1.78799e+01    3.85241e-06

           Step           Time
      247165000   494330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20870e+03    2.27650e+04    1.59837e+04    1.33675e+03   -3.89373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86750e+03    1.49835e+05    4.73678e+05   -2.71839e+04   -3.50167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80946e+04   -2.83598e+06    5.27050e+05   -2.30893e+06    4.67386e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97151e+02   -2.11477e+02   -3.50946e+01    3.76771e-06

           Step           Time
      247170000   494340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19603e+03    2.27160e+04    1.62078e+04    1.38896e+03   -3.97257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86783e+03    1.50244e+05    4.75238e+05   -2.72088e+04   -3.50448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80100e+04   -2.83679e+06    5.26866e+05   -2.30993e+06    4.67452e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97047e+02   -2.11864e+02   -7.59724e+00    3.92817e-06

           Step           Time
      247175000   494350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.82271e+03    2.26407e+04    1.60341e+04    1.37252e+03   -3.95301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98015e+03    1.50537e+05    4.77926e+05   -2.71938e+04   -3.50542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79856e+04   -2.83527e+06    5.28830e+05   -2.30644e+06    4.67456e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98154e+02   -2.11630e+02    7.68783e+01    3.87160e-06

           Step           Time
      247180000   494360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36601e+03    2.27757e+04    1.58812e+04    1.36996e+03   -3.81023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93906e+03    1.49754e+05    4.76388e+05   -2.72201e+04   -3.50084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81681e+04   -2.83223e+06    5.28969e+05   -2.30326e+06    4.67514e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98233e+02   -2.12039e+02    5.03958e+01    3.92234e-06

           Step           Time
      247185000   494370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00901e+03    2.25579e+04    1.59753e+04    1.39643e+03   -3.78977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82202e+03    1.50770e+05    4.75305e+05   -2.72729e+04   -3.50451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81277e+04   -2.83661e+06    5.28897e+05   -2.30771e+06    4.67573e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98192e+02   -2.12862e+02    5.33360e+01    3.80708e-06

           Step           Time
      247190000   494380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30254e+03    2.26082e+04    1.60853e+04    1.31341e+03   -3.84099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87418e+03    1.50416e+05    4.77740e+05   -2.72473e+04   -3.50779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77215e+04   -2.83782e+06    5.28666e+05   -2.30915e+06    4.67658e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98062e+02   -2.12462e+02    9.33452e+01    3.88245e-06

           Step           Time
      247195000   494390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11598e+03    2.29453e+04    1.61215e+04    1.42902e+03   -3.84014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87191e+03    1.50541e+05    4.75896e+05   -2.71903e+04   -3.50366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80391e+04   -2.83473e+06    5.29509e+05   -2.30522e+06    4.67707e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98537e+02   -2.11575e+02    3.07126e+00    3.84162e-06

           Step           Time
      247200000   494400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26332e+03    2.28180e+04    1.57539e+04    1.31268e+03   -3.81993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.76138e+03    1.50641e+05    4.73841e+05   -2.72236e+04   -3.50316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78993e+04   -2.83691e+06    5.28806e+05   -2.30810e+06    4.67731e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98141e+02   -2.12094e+02   -1.26023e+02    3.86885e-06

           Step           Time
      247205000   494410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16310e+03    2.31548e+04    1.59837e+04    1.32917e+03   -3.81073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88474e+03    1.50235e+05    4.80008e+05   -2.72415e+04   -3.51179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79973e+04   -2.83908e+06    5.30861e+05   -2.30822e+06    4.67829e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99300e+02   -2.12373e+02    1.16247e+02    3.70317e-06

           Step           Time
      247210000   494420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01024e+03    2.29755e+04    1.59088e+04    1.42344e+03   -3.94710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87280e+03    1.49944e+05    4.79241e+05   -2.72156e+04   -3.50858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78782e+04   -2.83749e+06    5.27828e+05   -2.30966e+06    4.67872e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97590e+02   -2.11970e+02    6.95234e+01    3.91517e-06

           Step           Time
      247215000   494430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.86600e+03    2.27234e+04    1.59578e+04    1.36942e+03   -3.97860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85629e+03    1.50470e+05    4.74070e+05   -2.72046e+04   -3.50355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80706e+04   -2.83735e+06    5.28306e+05   -2.30905e+06    4.67885e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97859e+02   -2.11798e+02   -7.01720e+01    3.81320e-06

           Step           Time
      247220000   494440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11089e+03    2.25921e+04    1.61619e+04    1.31940e+03   -3.99220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04958e+03    1.50488e+05    4.75095e+05   -2.72501e+04   -3.50254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78929e+04   -2.83507e+06    5.29923e+05   -2.30515e+06    4.67952e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98771e+02   -2.12507e+02    6.40860e+01    3.83005e-06

           Step           Time
      247225000   494450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.77006e+03    2.24359e+04    1.58532e+04    1.33332e+03   -3.86193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92217e+03    1.51007e+05    4.73746e+05   -2.71937e+04   -3.50044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80250e+04   -2.83441e+06    5.26798e+05   -2.30761e+06    4.67974e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97009e+02   -2.11629e+02   -1.02886e+01    3.91683e-06

           Step           Time
      247230000   494460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14659e+03    2.23698e+04    1.61925e+04    1.32763e+03   -3.95828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95097e+03    1.50768e+05    4.76261e+05   -2.72529e+04   -3.50581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79881e+04   -2.83702e+06    5.27727e+05   -2.30929e+06    4.68022e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97533e+02   -2.12550e+02    4.47385e+01    3.81078e-06

           Step           Time
      247235000   494470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30269e+03    2.25707e+04    1.58875e+04    1.36544e+03   -3.85926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94698e+03    1.50371e+05    4.76450e+05   -2.72211e+04   -3.50305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80833e+04   -2.83415e+06    5.28104e+05   -2.30605e+06    4.68121e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97745e+02   -2.12055e+02    6.89333e+01    3.86010e-06

           Step           Time
      247240000   494480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.87571e+03    2.26678e+04    1.59072e+04    1.35381e+03   -3.87103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01504e+03    1.51176e+05    4.75434e+05   -2.72265e+04   -3.50276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82458e+04   -2.83418e+06    5.27099e+05   -2.30708e+06    4.68155e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97178e+02   -2.12139e+02    5.26810e+01    3.78313e-06

           Step           Time
      247245000   494490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96976e+03    2.28563e+04    1.60549e+04    1.38771e+03   -3.87219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94026e+03    1.50424e+05    4.74432e+05   -2.72505e+04   -3.50441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79746e+04   -2.83749e+06    5.28385e+05   -2.30910e+06    4.68206e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97903e+02   -2.12512e+02   -4.93125e+01    3.82147e-06

           Step           Time
      247250000   494500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.93998e+03    2.25852e+04    1.60643e+04    1.45476e+03   -3.91408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99273e+03    1.50239e+05    4.77631e+05   -2.72476e+04   -3.50806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.76442e+04   -2.83867e+06    5.28754e+05   -2.30991e+06    4.68267e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98112e+02   -2.12467e+02    6.02116e+01    3.85789e-06

           Step           Time
      247255000   494510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05082e+03    2.27079e+04    1.59402e+04    1.28645e+03   -3.94354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89479e+03    1.50473e+05    4.74724e+05   -2.71916e+04   -3.50232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80222e+04   -2.83536e+06    5.28076e+05   -2.30728e+06    4.68333e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97729e+02   -2.11596e+02   -8.92520e+00    3.87032e-06

           Step           Time
      247260000   494520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06052e+03    2.25029e+04    1.61354e+04    1.44192e+03   -3.94290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84942e+03    1.50939e+05    4.76160e+05   -2.71931e+04   -3.50751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79131e+04   -2.83865e+06    5.30111e+05   -2.30854e+06    4.68355e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98877e+02   -2.11619e+02   -4.06611e+01    3.93102e-06

           Step           Time
      247265000   494530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35348e+03    2.26883e+04    1.58226e+04    1.38892e+03   -3.73633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83482e+03    1.50703e+05    4.77659e+05   -2.72312e+04   -3.50554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81058e+04   -2.83495e+06    5.27986e+05   -2.30697e+06    4.68447e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97679e+02   -2.12212e+02    6.57940e+01    3.93257e-06

           Step           Time
      247270000   494540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27347e+03    2.24607e+04    1.60242e+04    1.35226e+03   -3.90192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81435e+03    1.50709e+05    4.77620e+05   -2.72017e+04   -3.50945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79616e+04   -2.83934e+06    5.27604e+05   -2.31174e+06    4.68429e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97463e+02   -2.11752e+02   -4.89470e+01    3.83359e-06

           Step           Time
      247275000   494550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03787e+03    2.25960e+04    1.61754e+04    1.43169e+03   -3.99202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03615e+03    1.50309e+05    4.78899e+05   -2.71937e+04   -3.50973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81834e+04   -2.83824e+06    5.29848e+05   -2.30839e+06    4.68485e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98729e+02   -2.11628e+02    8.82458e+01    3.96756e-06

           Step           Time
      247280000   494560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19162e+03    2.28959e+04    1.59450e+04    1.37672e+03   -3.96801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01459e+03    1.50353e+05    4.73538e+05   -2.72115e+04   -3.49927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79807e+04   -2.83315e+06    5.31333e+05   -2.30182e+06    4.68494e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99566e+02   -2.11906e+02   -5.42122e+00    3.90163e-06

           Step           Time
      247285000   494570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21876e+03    2.30354e+04    1.59432e+04    1.34168e+03   -3.87748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87214e+03    1.50515e+05    4.75149e+05   -2.72442e+04   -3.50257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80784e+04   -2.83454e+06    5.29931e+05   -2.30460e+06    4.68599e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98775e+02   -2.12414e+02    4.41025e+01    3.92956e-06

           Step           Time
      247290000   494580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31859e+03    2.28141e+04    1.60846e+04    1.30244e+03   -3.75758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91693e+03    1.50644e+05    4.74535e+05   -2.72372e+04   -3.49847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80390e+04   -2.83081e+06    5.27486e+05   -2.30332e+06    4.68690e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97396e+02   -2.12305e+02    4.18706e+01    3.89291e-06

           Step           Time
      247295000   494590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00774e+03    2.28303e+04    1.60582e+04    1.40717e+03   -3.78000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96995e+03    1.50476e+05    4.76311e+05   -2.72241e+04   -3.50383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81841e+04   -2.83459e+06    5.29096e+05   -2.30549e+06    4.68693e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98305e+02   -2.12102e+02    8.01884e+01    3.92609e-06

           Step           Time
      247300000   494600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.95218e+03    2.29901e+04    1.60608e+04    1.35442e+03   -3.89524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97713e+03    1.50253e+05    4.75754e+05   -2.72177e+04   -3.50087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78275e+04   -2.83281e+06    5.26651e+05   -2.30616e+06    4.68756e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96926e+02   -2.12002e+02    5.63181e+01    3.94305e-06

           Step           Time
      247305000   494610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23401e+03    2.33136e+04    1.60864e+04    1.40574e+03   -3.81658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90905e+03    1.49740e+05    4.76352e+05   -2.72089e+04   -3.50159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80053e+04   -2.83257e+06    5.28768e+05   -2.30380e+06    4.68816e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98120e+02   -2.11864e+02    4.28259e+01    3.90221e-06

           Step           Time
      247310000   494620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42377e+03    2.29042e+04    1.59293e+04    1.31250e+03   -3.91459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89995e+03    1.49762e+05    4.76603e+05   -2.72217e+04   -3.50355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80857e+04   -2.83477e+06    5.29739e+05   -2.30503e+06    4.68912e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98667e+02   -2.12064e+02    6.97931e+01    3.83965e-06

           Step           Time
      247315000   494630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05196e+03    2.28511e+04    1.60796e+04    1.39733e+03   -3.94737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94957e+03    1.50164e+05    4.76092e+05   -2.72598e+04   -3.50520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79704e+04   -2.83685e+06    5.25654e+05   -2.31120e+06    4.68933e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96364e+02   -2.12657e+02    6.90332e+01    3.91818e-06

           Step           Time
      247320000   494640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17731e+03    2.30478e+04    1.60110e+04    1.36805e+03   -3.82752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83445e+03    1.50852e+05    4.74740e+05   -2.72504e+04   -3.50155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78925e+04   -2.83371e+06    5.29138e+05   -2.30457e+06    4.69002e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98328e+02   -2.12510e+02    4.62044e+01    3.93236e-06

           Step           Time
      247325000   494650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10244e+03    2.27205e+04    1.59270e+04    1.42276e+03   -3.83482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.76138e+03    1.50089e+05    4.76933e+05   -2.72316e+04   -3.50393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80689e+04   -2.83497e+06    5.27581e+05   -2.30739e+06    4.69044e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97450e+02   -2.12218e+02    3.11123e+01    3.89770e-06

           Step           Time
      247330000   494660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08472e+03    2.21739e+04    1.61011e+04    1.33885e+03   -3.87620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83345e+03    1.50811e+05    4.75237e+05   -2.71912e+04   -3.50662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79249e+04   -2.83918e+06    5.28300e+05   -2.31088e+06    4.69027e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97855e+02   -2.11590e+02   -8.42035e+01    3.86571e-06

           Step           Time
      247335000   494670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.94604e+03    2.28257e+04    1.57876e+04    1.34860e+03   -3.74419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02324e+03    1.50358e+05    4.78079e+05   -2.72399e+04   -3.50662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79693e+04   -2.83627e+06    5.27851e+05   -2.30842e+06    4.69124e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97603e+02   -2.12348e+02    1.17100e+02    4.00847e-06

           Step           Time
      247340000   494680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06532e+03    2.28033e+04    1.59827e+04    1.37196e+03   -3.85927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87928e+03    1.50879e+05    4.74686e+05   -2.72137e+04   -3.50171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81002e+04   -2.83402e+06    5.29186e+05   -2.30483e+06    4.69179e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98355e+02   -2.11939e+02    3.53809e+01    3.80108e-06

           Step           Time
      247345000   494690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24395e+03    2.30301e+04    1.59772e+04    1.39184e+03   -3.84663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89215e+03    1.50380e+05    4.74408e+05   -2.72570e+04   -3.50227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80088e+04   -2.83504e+06    5.28510e+05   -2.30653e+06    4.69280e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97974e+02   -2.12613e+02    2.82859e+00    3.85795e-06

           Step           Time
      247350000   494700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43154e+03    2.30450e+04    1.59474e+04    1.43620e+03   -3.93225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80728e+03    1.50035e+05    4.76498e+05   -2.72421e+04   -3.50567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81542e+04   -2.83649e+06    5.30833e+05   -2.30566e+06    4.69344e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99284e+02   -2.12381e+02   -3.58397e+00    3.84249e-06

           Step           Time
      247355000   494710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11179e+03    2.25557e+04    1.59220e+04    1.40148e+03   -3.87475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98845e+03    1.50032e+05    4.77937e+05   -2.71911e+04   -3.50745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80362e+04   -2.83753e+06    5.29034e+05   -2.30850e+06    4.69384e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98269e+02   -2.11588e+02    1.63013e+01    4.00548e-06

           Step           Time
      247360000   494720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22343e+03    2.26405e+04    1.60180e+04    1.34475e+03   -3.89403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78945e+03    1.50237e+05    4.75197e+05   -2.72095e+04   -3.50345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79925e+04   -2.83611e+06    5.30919e+05   -2.30519e+06    4.69389e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99332e+02   -2.11874e+02   -1.96673e+01    3.93993e-06

           Step           Time
      247365000   494730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24304e+03    2.27549e+04    1.60850e+04    1.32289e+03   -3.84276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82883e+03    1.50340e+05    4.71901e+05   -2.71837e+04   -3.49947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78209e+04   -2.83520e+06    5.29372e+05   -2.30582e+06    4.69452e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98460e+02   -2.11472e+02   -1.17366e+02    3.97681e-06

           Step           Time
      247370000   494740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37699e+03    2.28501e+04    1.61634e+04    1.42757e+03   -3.91152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.77330e+03    1.49929e+05    4.73981e+05   -2.72148e+04   -3.50228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81193e+04   -2.83579e+06    5.28458e+05   -2.30733e+06    4.69563e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97944e+02   -2.11957e+02   -9.45907e+01    3.92572e-06

           Step           Time
      247375000   494750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25424e+03    2.24880e+04    1.60614e+04    1.43578e+03   -3.85268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84106e+03    1.50054e+05    4.73839e+05   -2.71745e+04   -3.50144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78222e+04   -2.83567e+06    5.27192e+05   -2.30848e+06    4.69607e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97231e+02   -2.11331e+02   -1.03795e+02    4.05401e-06

           Step           Time
      247380000   494760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15646e+03    2.28154e+04    1.60176e+04    1.35410e+03   -3.84434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85791e+03    1.49899e+05    4.74339e+05   -2.71690e+04   -3.50156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80122e+04   -2.83512e+06    5.29975e+05   -2.30515e+06    4.69647e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98800e+02   -2.11244e+02   -2.57322e+01    3.93958e-06

           Step           Time
      247385000   494770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26879e+03    2.25857e+04    1.61249e+04    1.42811e+03   -3.83955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85081e+03    1.50533e+05    4.76649e+05   -2.71804e+04   -3.50494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79144e+04   -2.83560e+06    5.28998e+05   -2.30660e+06    4.69729e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98249e+02   -2.11422e+02   -2.29588e+01    3.94069e-06

           Step           Time
      247390000   494780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07534e+03    2.27467e+04    1.61038e+04    1.40659e+03   -3.91826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84543e+03    1.50419e+05    4.77630e+05   -2.72374e+04   -3.50793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80416e+04   -2.83782e+06    5.26622e+05   -2.31120e+06    4.69826e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96910e+02   -2.12308e+02    2.87466e+01    3.89943e-06

           Step           Time
      247395000   494790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01326e+03    2.26269e+04    1.59519e+04    1.35298e+03   -3.97781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97603e+03    1.50620e+05    4.74949e+05   -2.71664e+04   -3.50503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78951e+04   -2.83779e+06    5.27510e+05   -2.31028e+06    4.69841e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97410e+02   -2.11204e+02   -6.39490e+01    3.78619e-06

           Step           Time
      247400000   494800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11278e+03    2.27270e+04    1.61074e+04    1.40915e+03   -3.88440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94071e+03    1.50401e+05    4.73954e+05   -2.72439e+04   -3.50247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79029e+04   -2.83604e+06    5.28627e+05   -2.30741e+06    4.69876e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98040e+02   -2.12410e+02   -4.44563e+01    4.03753e-06

           Step           Time
      247405000   494810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36674e+03    2.28966e+04    1.60149e+04    1.34503e+03   -3.86647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.69261e+03    1.50013e+05    4.75152e+05   -2.71874e+04   -3.50234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81101e+04   -2.83480e+06    5.29119e+05   -2.30568e+06    4.69989e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98317e+02   -2.11531e+02   -2.71858e+01    3.98778e-06

           Step           Time
      247410000   494820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97207e+03    2.27402e+04    1.59770e+04    1.38008e+03   -3.98091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87294e+03    1.50437e+05    4.75053e+05   -2.72059e+04   -3.50371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78419e+04   -2.83662e+06    5.30403e+05   -2.30622e+06    4.69933e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99041e+02   -2.11819e+02   -2.63129e+01    3.99164e-06

           Step           Time
      247415000   494830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38916e+03    2.26608e+04    1.59497e+04    1.38201e+03   -3.91732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91994e+03    1.49945e+05    4.77063e+05   -2.72152e+04   -3.50469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79075e+04   -2.83561e+06    5.28297e+05   -2.30731e+06    4.70060e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97854e+02   -2.11963e+02    1.62256e+01    3.92794e-06

           Step           Time
      247420000   494840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.94858e+03    2.24089e+04    1.59683e+04    1.33691e+03   -3.85572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90057e+03    1.50560e+05    4.77057e+05   -2.72202e+04   -3.51040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80789e+04   -2.84122e+06    5.27789e+05   -2.31343e+06    4.70082e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97567e+02   -2.12041e+02    5.09310e+00    3.85869e-06

           Step           Time
      247425000   494850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15918e+03    2.23511e+04    1.59894e+04    1.45871e+03   -3.81398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83496e+03    1.49746e+05    4.75662e+05   -2.72191e+04   -3.50403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78389e+04   -2.83703e+06    5.28596e+05   -2.30843e+06    4.70105e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98022e+02   -2.12024e+02    4.67649e+00    3.88441e-06

           Step           Time
      247430000   494860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09151e+03    2.26281e+04    1.60834e+04    1.39894e+03   -4.06422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89874e+03    1.50236e+05    4.75358e+05   -2.71973e+04   -3.50638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80095e+04   -2.83893e+06    5.27732e+05   -2.31120e+06    4.70178e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97535e+02   -2.11684e+02   -8.06266e+01    3.92304e-06

           Step           Time
      247435000   494870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01718e+03    2.30525e+04    1.60303e+04    1.33446e+03   -3.81289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89343e+03    1.49851e+05    4.78639e+05   -2.72190e+04   -3.50485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81204e+04   -2.83394e+06    5.27965e+05   -2.30597e+06    4.70230e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97667e+02   -2.12022e+02    1.16722e+02    3.96723e-06

           Step           Time
      247440000   494880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01206e+03    2.27560e+04    1.60058e+04    1.40973e+03   -3.94036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98235e+03    1.49518e+05    4.75311e+05   -2.72101e+04   -3.50268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79032e+04   -2.83593e+06    5.27985e+05   -2.30795e+06    4.70274e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97678e+02   -2.11883e+02   -2.30161e+01    3.85777e-06

           Step           Time
      247445000   494890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26068e+03    2.24254e+04    1.60513e+04    1.44697e+03   -4.10027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89380e+03    1.49545e+05    4.76262e+05   -2.72436e+04   -3.50415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78444e+04   -2.83676e+06    5.30107e+05   -2.30666e+06    4.70350e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98875e+02   -2.12405e+02    1.62213e+01    4.00964e-06

           Step           Time
      247450000   494900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05343e+03    2.29241e+04    1.59465e+04    1.26228e+03   -3.95207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86056e+03    1.49566e+05    4.74229e+05   -2.72351e+04   -3.50267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78952e+04   -2.83712e+06    5.29170e+05   -2.30795e+06    4.70374e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98346e+02   -2.12272e+02   -2.90690e+01    3.95480e-06

           Step           Time
      247455000   494910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40615e+03    2.29473e+04    1.59738e+04    1.38396e+03   -3.92224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81273e+03    1.49649e+05    4.76302e+05   -2.72329e+04   -3.50334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79847e+04   -2.83504e+06    5.30398e+05   -2.30464e+06    4.70450e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99039e+02   -2.12239e+02    6.68009e+00    3.95186e-06

           Step           Time
      247460000   494920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15455e+03    2.25236e+04    1.61576e+04    1.36971e+03   -3.88179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86523e+03    1.49768e+05    4.73653e+05   -2.72595e+04   -3.50026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78706e+04   -2.83504e+06    5.28179e+05   -2.30686e+06    4.70470e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97787e+02   -2.12653e+02   -3.11965e+01    3.88526e-06

           Step           Time
      247465000   494930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10225e+03    2.25872e+04    1.57742e+04    1.38127e+03   -3.81232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96002e+03    1.49888e+05    4.76134e+05   -2.72075e+04   -3.50769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79095e+04   -2.83998e+06    5.25675e+05   -2.31430e+06    4.70576e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96376e+02   -2.11844e+02   -3.21010e+01    3.80226e-06

           Step           Time
      247470000   494940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14440e+03    2.28468e+04    1.59328e+04    1.39336e+03   -3.79026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79048e+03    1.50079e+05    4.76140e+05   -2.72631e+04   -3.50466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80342e+04   -2.83636e+06    5.29523e+05   -2.30683e+06    4.70599e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98545e+02   -2.12710e+02    4.19612e+01    3.83591e-06

           Step           Time
      247475000   494950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14835e+03    2.28276e+04    1.62230e+04    1.44088e+03   -3.82183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88191e+03    1.50016e+05    4.73913e+05   -2.72143e+04   -3.50089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80395e+04   -2.83444e+06    5.28401e+05   -2.30604e+06    4.70647e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97912e+02   -2.11949e+02   -4.63868e+01    3.99093e-06

           Step           Time
      247480000   494960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.95162e+03    2.26825e+04    1.60778e+04    1.35757e+03   -3.95552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06723e+03    1.50090e+05    4.79021e+05   -2.72701e+04   -3.50782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81767e+04   -2.83662e+06    5.28719e+05   -2.30790e+06    4.70653e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98092e+02   -2.12818e+02    1.73381e+02    3.91898e-06

           Step           Time
      247485000   494970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38510e+03    2.27134e+04    1.61144e+04    1.36669e+03   -3.89147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79550e+03    1.49812e+05    4.74359e+05   -2.72304e+04   -3.50405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78705e+04   -2.83775e+06    5.28206e+05   -2.30955e+06    4.70728e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97803e+02   -2.12200e+02   -8.00009e+01    3.81708e-06

           Step           Time
      247490000   494980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99830e+03    2.27911e+04    1.61078e+04    1.35596e+03   -3.87305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91604e+03    1.49364e+05    4.72879e+05   -2.71742e+04   -3.50022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80589e+04   -2.83580e+06    5.27454e+05   -2.30834e+06    4.70768e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97379e+02   -2.11326e+02   -9.08739e+01    4.03121e-06

           Step           Time
      247495000   494990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96032e+03    2.29692e+04    1.60000e+04    1.37174e+03   -3.85292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00023e+03    1.49734e+05    4.75213e+05   -2.72244e+04   -3.50128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79291e+04   -2.83418e+06    5.28700e+05   -2.30548e+06    4.70830e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98081e+02   -2.12106e+02    2.97842e+01    3.81757e-06

           Step           Time
      247500000   495000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19901e+03    2.23533e+04    1.61274e+04    1.40187e+03   -3.96678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99372e+03    1.49880e+05    4.72688e+05   -2.71799e+04   -3.49972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79572e+04   -2.83527e+06    5.29329e+05   -2.30594e+06    4.70824e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98436e+02   -2.11414e+02   -6.29404e+01    3.91892e-06

           Step           Time
      247505000   495010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19720e+03    2.28712e+04    1.59965e+04    1.38173e+03   -3.91063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83444e+03    1.49875e+05    4.76205e+05   -2.72035e+04   -3.50427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79918e+04   -2.83603e+06    5.28413e+05   -2.30762e+06    4.70896e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97919e+02   -2.11781e+02   -3.08692e+01    3.95739e-06

Writing checkpoint, step 247507000 at Mon Aug 25 19:22:56 2025


           Step           Time
      247510000   495020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18253e+03    2.24183e+04    1.58760e+04    1.40899e+03   -3.74070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.76983e+03    1.50064e+05    4.79483e+05   -2.72696e+04   -3.50850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79451e+04   -2.83737e+06    5.28825e+05   -2.30854e+06    4.70989e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98151e+02   -2.12810e+02    1.00939e+02    3.90454e-06

           Step           Time
      247515000   495030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44529e+03    2.22663e+04    1.60651e+04    1.36546e+03   -3.86959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92592e+03    1.50267e+05    4.74993e+05   -2.72155e+04   -3.50491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78979e+04   -2.83777e+06    5.28658e+05   -2.30911e+06    4.71036e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98058e+02   -2.11968e+02   -4.06395e+01    3.92712e-06

           Step           Time
      247520000   495040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05331e+03    2.26817e+04    1.59681e+04    1.38859e+03   -3.92388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91664e+03    1.50243e+05    4.73843e+05   -2.72912e+04   -3.50123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80832e+04   -2.83526e+06    5.28396e+05   -2.30687e+06    4.71050e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97910e+02   -2.13147e+02    1.60674e+01    3.92910e-06

           Step           Time
      247525000   495050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.89854e+03    2.27618e+04    1.60540e+04    1.41544e+03   -3.95404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88433e+03    1.49773e+05    4.74791e+05   -2.72138e+04   -3.50243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79634e+04   -2.83606e+06    5.29662e+05   -2.30640e+06    4.71112e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98623e+02   -2.11942e+02    2.52394e+01    3.83613e-06

           Step           Time
      247530000   495060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03619e+03    2.22262e+04    1.59230e+04    1.37313e+03   -4.01654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94977e+03    1.50079e+05    4.75077e+05   -2.72148e+04   -3.50532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77037e+04   -2.83918e+06    5.26716e+05   -2.31247e+06    4.71183e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96963e+02   -2.11956e+02   -8.31618e+00    3.80474e-06

           Step           Time
      247535000   495070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09876e+03    2.26598e+04    1.62194e+04    1.44023e+03   -3.93450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89669e+03    1.50824e+05    4.78621e+05   -2.72886e+04   -3.50651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78380e+04   -2.83514e+06    5.30139e+05   -2.30500e+06    4.71211e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98892e+02   -2.13107e+02    1.13794e+02    4.00093e-06

           Step           Time
      247540000   495080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13641e+03    2.28086e+04    1.59957e+04    1.38571e+03   -3.92265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79639e+03    1.50063e+05    4.73847e+05   -2.72049e+04   -3.50024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80817e+04   -2.83425e+06    5.28680e+05   -2.30557e+06    4.71329e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98070e+02   -2.11803e+02   -6.01815e+01    4.04013e-06

           Step           Time
      247545000   495090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03175e+03    2.29535e+04    1.59402e+04    1.41611e+03   -3.72774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87561e+03    1.50203e+05    4.73744e+05   -2.71919e+04   -3.49997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79725e+04   -2.83376e+06    5.28739e+05   -2.30502e+06    4.71327e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98103e+02   -2.11601e+02   -9.82619e+00    3.96436e-06

           Step           Time
      247550000   495100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27033e+03    2.28589e+04    1.61099e+04    1.39963e+03   -3.98166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88279e+03    1.49570e+05    4.73729e+05   -2.72535e+04   -3.49938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78785e+04   -2.83392e+06    5.28668e+05   -2.30525e+06    4.71358e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98063e+02   -2.12559e+02    3.56335e+01    4.06729e-06

           Step           Time
      247555000   495110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19701e+03    2.27756e+04    1.60834e+04    1.40941e+03   -3.82132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97089e+03    1.49920e+05    4.77730e+05   -2.72355e+04   -3.50577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79820e+04   -2.83576e+06    5.26614e+05   -2.30914e+06    4.71500e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96905e+02   -2.12278e+02    9.35002e+01    3.86867e-06

           Step           Time
      247560000   495120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27388e+03    2.26344e+04    1.61646e+04    1.31947e+03   -3.82980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84722e+03    1.49894e+05    4.76049e+05   -2.71929e+04   -3.50213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79773e+04   -2.83400e+06    5.29577e+05   -2.30442e+06    4.71479e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98576e+02   -2.11617e+02    6.66171e+00    4.05698e-06

           Step           Time
      247565000   495130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18962e+03    2.29138e+04    1.59960e+04    1.33269e+03   -3.77624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85828e+03    1.49976e+05    4.77540e+05   -2.72527e+04   -3.50744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79793e+04   -2.83768e+06    5.30129e+05   -2.30755e+06    4.71560e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98887e+02   -2.12546e+02    1.19216e+01    3.90055e-06

           Step           Time
      247570000   495140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13823e+03    2.28338e+04    1.58384e+04    1.39921e+03   -3.87110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95850e+03    1.50438e+05    4.73870e+05   -2.72139e+04   -3.50090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80185e+04   -2.83449e+06    5.27907e+05   -2.30658e+06    4.71592e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97634e+02   -2.11944e+02   -2.24904e+01    3.93805e-06

           Step           Time
      247575000   495150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04411e+03    2.27529e+04    1.60513e+04    1.45619e+03   -3.92575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96478e+03    1.50454e+05    4.75549e+05   -2.72154e+04   -3.50607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80278e+04   -2.83791e+06    5.27312e+05   -2.31060e+06    4.71659e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97298e+02   -2.11966e+02   -2.04108e+01    3.86523e-06

           Step           Time
      247580000   495160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09528e+03    2.27427e+04    1.59363e+04    1.36591e+03   -3.87299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98470e+03    1.50378e+05    4.73596e+05   -2.72016e+04   -3.49935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81930e+04   -2.83313e+06    5.28208e+05   -2.30492e+06    4.71719e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97803e+02   -2.11752e+02   -1.23759e+01    4.01254e-06

           Step           Time
      247585000   495170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01567e+03    2.27489e+04    1.60518e+04    1.43570e+03   -3.93105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00076e+03    1.50073e+05    4.76149e+05   -2.71968e+04   -3.50468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81056e+04   -2.83622e+06    5.32653e+05   -2.30357e+06    4.71715e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.00310e+02   -2.11677e+02    5.41101e+01    3.92971e-06

           Step           Time
      247590000   495180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14890e+03    2.24176e+04    1.59736e+04    1.36843e+03   -3.79870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87127e+03    1.49446e+05    4.74225e+05   -2.72257e+04   -3.50382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77647e+04   -2.83863e+06    5.27465e+05   -2.31116e+06    4.71818e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97385e+02   -2.12126e+02   -4.76799e+01    3.91648e-06

           Step           Time
      247595000   495190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00726e+03    2.26975e+04    1.60795e+04    1.32180e+03   -3.90832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01457e+03    1.49947e+05    4.75834e+05   -2.72279e+04   -3.50423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79873e+04   -2.83647e+06    5.29423e+05   -2.30705e+06    4.71896e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98488e+02   -2.12161e+02    3.87096e+01    4.00611e-06

           Step           Time
      247600000   495200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08527e+03    2.27057e+04    1.60734e+04    1.43567e+03   -3.85822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85229e+03    1.50208e+05    4.73115e+05   -2.71901e+04   -3.49907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81593e+04   -2.83348e+06    5.27518e+05   -2.30597e+06    4.71944e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97415e+02   -2.11572e+02   -5.01774e+01    3.97200e-06

           Step           Time
      247605000   495210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.88425e+03    2.26810e+04    1.60971e+04    1.38881e+03   -3.88491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97087e+03    1.51067e+05    4.74959e+05   -2.72399e+04   -3.50529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82805e+04   -2.83708e+06    5.29398e+05   -2.30769e+06    4.71972e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98474e+02   -2.12347e+02   -1.88932e+01    3.86649e-06

           Step           Time
      247610000   495220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15514e+03    2.26368e+04    1.61233e+04    1.43041e+03   -3.87492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05196e+03    1.50211e+05    4.75438e+05   -2.72648e+04   -3.50450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80483e+04   -2.83654e+06    5.27259e+05   -2.30928e+06    4.72062e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97269e+02   -2.12736e+02    1.68501e+01    3.98635e-06

           Step           Time
      247615000   495230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19145e+03    2.26482e+04    1.58424e+04    1.32463e+03   -3.87316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80997e+03    1.50753e+05    4.74001e+05   -2.71878e+04   -3.50087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82344e+04   -2.83413e+06    5.26183e+05   -2.30794e+06    4.72086e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96662e+02   -2.11536e+02   -5.04354e+01    3.97385e-06

           Step           Time
      247620000   495240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14812e+03    2.29934e+04    1.59408e+04    1.35969e+03   -3.78229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97982e+03    1.50514e+05    4.80673e+05   -2.72797e+04   -3.50834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79907e+04   -2.83481e+06    5.29986e+05   -2.30482e+06    4.72166e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98806e+02   -2.12968e+02    2.32506e+02    3.87002e-06

           Step           Time
      247625000   495250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26488e+03    2.24337e+04    1.60089e+04    1.41530e+03   -3.91784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75487e+03    1.50663e+05    4.76602e+05   -2.72020e+04   -3.50636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79486e+04   -2.83738e+06    5.27662e+05   -2.30972e+06    4.72238e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97496e+02   -2.11757e+02   -3.04135e+01    3.93057e-06

           Step           Time
      247630000   495260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26634e+03    2.23774e+04    1.60739e+04    1.38619e+03   -3.91934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95643e+03    1.50663e+05    4.78473e+05   -2.72410e+04   -3.50722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79002e+04   -2.83628e+06    5.28471e+05   -2.30781e+06    4.72282e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97952e+02   -2.12364e+02    1.01589e+02    3.96736e-06

           Step           Time
      247635000   495270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16318e+03    2.27470e+04    1.58920e+04    1.42377e+03   -3.80050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96559e+03    1.50837e+05    4.73796e+05   -2.72217e+04   -3.50315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81218e+04   -2.83623e+06    5.28793e+05   -2.30744e+06    4.72353e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98134e+02   -2.12064e+02   -1.67226e+01    3.84258e-06

           Step           Time
      247640000   495280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09394e+03    2.27258e+04    1.60636e+04    1.37941e+03   -3.94333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88444e+03    1.50195e+05    4.73921e+05   -2.72444e+04   -3.50020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80855e+04   -2.83404e+06    5.28250e+05   -2.30579e+06    4.72354e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97827e+02   -2.12418e+02    5.33216e+01    3.74076e-06

           Step           Time
      247645000   495290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.90205e+03    2.24237e+04    1.59441e+04    1.39585e+03   -3.99065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90858e+03    1.50616e+05    4.75934e+05   -2.72556e+04   -3.50506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77560e+04   -2.83743e+06    5.26075e+05   -2.31135e+06    4.72394e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96601e+02   -2.12592e+02   -1.75634e+01    3.95770e-06

           Step           Time
      247650000   495300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28954e+03    2.23581e+04    1.59816e+04    1.37357e+03   -3.85964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82003e+03    1.50457e+05    4.74311e+05   -2.72189e+04   -3.50294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80672e+04   -2.83636e+06    5.26819e+05   -2.30954e+06    4.72471e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97021e+02   -2.12020e+02   -6.51020e+01    3.90009e-06

           Step           Time
      247655000   495310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.94010e+03    2.25572e+04    1.62082e+04    1.40467e+03   -3.92390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97040e+03    1.50513e+05    4.73621e+05   -2.72393e+04   -3.50364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79125e+04   -2.83767e+06    5.28034e+05   -2.30964e+06    4.72530e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97705e+02   -2.12339e+02   -2.66880e+01    3.80234e-06

           Step           Time
      247660000   495320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19556e+03    2.31251e+04    1.59858e+04    1.30206e+03   -3.82744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93134e+03    1.49904e+05    4.77981e+05   -2.72821e+04   -3.50871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80396e+04   -2.83835e+06    5.27236e+05   -2.31111e+06    4.72628e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97256e+02   -2.13006e+02    6.51342e+01    3.92954e-06

           Step           Time
      247665000   495330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04372e+03    2.27790e+04    1.58193e+04    1.37860e+03   -3.80534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93178e+03    1.50175e+05    4.77274e+05   -2.71844e+04   -3.50625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80746e+04   -2.83676e+06    5.29872e+05   -2.30689e+06    4.72612e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98742e+02   -2.11484e+02    3.16299e+01    4.00302e-06

           Step           Time
      247670000   495340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32016e+03    2.24023e+04    1.61156e+04    1.34679e+03   -3.90031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85918e+03    1.49991e+05    4.77239e+05   -2.73208e+04   -3.50755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77947e+04   -2.83870e+06    5.29423e+05   -2.30928e+06    4.72705e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98489e+02   -2.13609e+02    7.20085e+01    3.80981e-06

           Step           Time
      247675000   495350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24067e+03    2.26765e+04    1.61686e+04    1.36896e+03   -4.01810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85778e+03    1.50591e+05    4.78020e+05   -2.71721e+04   -3.50520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78478e+04   -2.83462e+06    5.27190e+05   -2.30743e+06    4.72757e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97230e+02   -2.11294e+02    6.68156e+01    3.79054e-06

           Step           Time
      247680000   495360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07248e+03    2.30055e+04    1.59146e+04    1.44946e+03   -3.94016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04174e+03    1.50502e+05    4.73637e+05   -2.72473e+04   -3.50047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79479e+04   -2.83408e+06    5.28752e+05   -2.30533e+06    4.72802e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98111e+02   -2.12462e+02    3.77536e+01    3.88377e-06

           Step           Time
      247685000   495370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98620e+03    2.27122e+04    1.60245e+04    1.41545e+03   -3.77256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96196e+03    1.50023e+05    4.75723e+05   -2.72593e+04   -3.50390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80561e+04   -2.83603e+06    5.27848e+05   -2.30818e+06    4.72813e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97601e+02   -2.12650e+02    5.91140e+01    3.92864e-06

           Step           Time
      247690000   495380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.94534e+03    2.29141e+04    1.59218e+04    1.33890e+03   -3.88546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87232e+03    1.50288e+05    4.76370e+05   -2.72202e+04   -3.50395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81780e+04   -2.83523e+06    5.29364e+05   -2.30587e+06    4.72879e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98456e+02   -2.12040e+02    4.43442e+01    4.07566e-06

           Step           Time
      247695000   495390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.80615e+03    2.25304e+04    1.59633e+04    1.37269e+03   -3.75807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95747e+03    1.50198e+05    4.74384e+05   -2.72001e+04   -3.50214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78481e+04   -2.83604e+06    5.27764e+05   -2.30828e+06    4.72927e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97554e+02   -2.11728e+02    5.98650e+00    3.91472e-06

           Step           Time
      247700000   495400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19258e+03    2.24999e+04    1.59576e+04    1.35187e+03   -3.77510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86688e+03    1.49912e+05    4.74461e+05   -2.71928e+04   -3.50413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79787e+04   -2.83788e+06    5.27816e+05   -2.31006e+06    4.72997e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97583e+02   -2.11614e+02   -7.66109e+01    3.89268e-06

           Step           Time
      247705000   495410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11433e+03    2.25202e+04    1.58889e+04    1.45822e+03   -3.87651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95983e+03    1.50424e+05    4.72522e+05   -2.72688e+04   -3.50189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78565e+04   -2.83729e+06    5.28583e+05   -2.30871e+06    4.73033e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98015e+02   -2.12797e+02   -4.65341e+01    3.95943e-06

           Step           Time
      247710000   495420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08794e+03    2.30023e+04    1.59740e+04    1.32693e+03   -3.82368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.76051e+03    1.50236e+05    4.75181e+05   -2.72350e+04   -3.50457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79489e+04   -2.83712e+06    5.27906e+05   -2.30921e+06    4.73095e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97633e+02   -2.12271e+02   -4.06564e+01    3.87816e-06

           Step           Time
      247715000   495430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13013e+03    2.23830e+04    1.62258e+04    1.34580e+03   -3.81516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88467e+03    1.50082e+05    4.73909e+05   -2.71925e+04   -3.50418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80046e+04   -2.83822e+06    5.26107e+05   -2.31211e+06    4.73150e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96619e+02   -2.11610e+02   -7.42769e+01    3.90275e-06

           Step           Time
      247720000   495440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41817e+03    2.25791e+04    1.60161e+04    1.39390e+03   -3.95329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94367e+03    1.49881e+05    4.72348e+05   -2.72747e+04   -3.50014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80891e+04   -2.83570e+06    5.27932e+05   -2.30777e+06    4.73231e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97648e+02   -2.12890e+02   -1.59904e+01    3.93414e-06

           Step           Time
      247725000   495450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05046e+03    2.23563e+04    1.61392e+04    1.30315e+03   -3.98143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85980e+03    1.50140e+05    4.72678e+05   -2.71732e+04   -3.50083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80183e+04   -2.83644e+06    5.28032e+05   -2.30841e+06    4.73249e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97704e+02   -2.11311e+02   -1.15399e+02    3.89060e-06

           Step           Time
      247730000   495460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17977e+03    2.29895e+04    1.61383e+04    1.44923e+03   -3.86085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81003e+03    1.49811e+05    4.73534e+05   -2.72280e+04   -3.49958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79479e+04   -2.83381e+06    5.28533e+05   -2.30528e+06    4.73301e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97987e+02   -2.12162e+02   -4.10545e+01    3.90209e-06

           Step           Time
      247735000   495470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10464e+03    2.30599e+04    1.58244e+04    1.39024e+03   -3.81862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92004e+03    1.50217e+05    4.75380e+05   -2.72321e+04   -3.50188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80662e+04   -2.83396e+06    5.28838e+05   -2.30513e+06    4.73368e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98159e+02   -2.12226e+02    6.32068e+01    3.97478e-06

           Step           Time
      247740000   495480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14314e+03    2.27712e+04    1.59993e+04    1.32837e+03   -3.94050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90030e+03    1.50152e+05    4.75528e+05   -2.72051e+04   -3.50485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77663e+04   -2.83740e+06    5.28352e+05   -2.30905e+06    4.73440e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97885e+02   -2.11805e+02   -3.93591e+01    3.85747e-06

           Step           Time
      247745000   495490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.93655e+03    2.28327e+04    1.59346e+04    1.33290e+03   -3.90191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97794e+03    1.49951e+05    4.76984e+05   -2.72030e+04   -3.50489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81281e+04   -2.83592e+06    5.27728e+05   -2.30819e+06    4.73470e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97533e+02   -2.11774e+02    5.68783e+01    3.88183e-06

           Step           Time
      247750000   495500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33473e+03    2.25943e+04    1.58233e+04    1.35791e+03   -3.85826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87675e+03    1.49828e+05    4.75610e+05   -2.72538e+04   -3.50389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82572e+04   -2.83632e+06    5.28698e+05   -2.30762e+06    4.73511e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98080e+02   -2.12563e+02    1.76392e+01    3.92230e-06

           Step           Time
      247755000   495510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15304e+03    2.27547e+04    1.60332e+04    1.39945e+03   -3.81243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88528e+03    1.49773e+05    4.74749e+05   -2.72310e+04   -3.50193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81085e+04   -2.83512e+06    5.29484e+05   -2.30563e+06    4.73532e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98523e+02   -2.12208e+02   -2.44263e+01    4.02374e-06

           Step           Time
      247760000   495520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38698e+03    2.31216e+04    1.58067e+04    1.39823e+03   -3.87858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89361e+03    1.49448e+05    4.74222e+05   -2.72502e+04   -3.50261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79209e+04   -2.83654e+06    5.29867e+05   -2.30667e+06    4.73646e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98739e+02   -2.12507e+02   -6.15475e+01    3.89327e-06

           Step           Time
      247765000   495530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28176e+03    2.23834e+04    1.58978e+04    1.28509e+03   -3.88780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96162e+03    1.49948e+05    4.76645e+05   -2.72839e+04   -3.50614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77422e+04   -2.83817e+06    5.27618e+05   -2.31055e+06    4.73702e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97471e+02   -2.13032e+02    5.81436e+01    3.91216e-06

           Step           Time
      247770000   495540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.45329e+03    2.29018e+04    1.60096e+04    1.36540e+03   -3.93054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.72616e+03    1.49560e+05    4.73725e+05   -2.72587e+04   -3.50099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79838e+04   -2.83546e+06    5.28392e+05   -2.30706e+06    4.73725e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97907e+02   -2.12641e+02   -4.07724e+01    3.97066e-06

           Step           Time
      247775000   495550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09812e+03    2.26737e+04    1.59923e+04    1.37565e+03   -3.89478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82070e+03    1.49839e+05    4.72602e+05   -2.72330e+04   -3.49952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82051e+04   -2.83504e+06    5.28246e+05   -2.30680e+06    4.73768e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97825e+02   -2.12239e+02   -2.25113e+01    3.98626e-06

           Step           Time
      247780000   495560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02953e+03    2.27808e+04    1.62111e+04    1.44825e+03   -3.90232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75151e+03    1.49993e+05    4.74836e+05   -2.72333e+04   -3.50372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80724e+04   -2.83674e+06    5.26428e+05   -2.31031e+06    4.73862e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96800e+02   -2.12245e+02   -3.84183e+01    3.91315e-06

           Step           Time
      247785000   495570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20692e+03    2.28039e+04    1.59320e+04    1.40222e+03   -3.87960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83555e+03    1.49746e+05    4.73372e+05   -2.72064e+04   -3.50033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79836e+04   -2.83513e+06    5.27471e+05   -2.30766e+06    4.73899e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97388e+02   -2.11827e+02   -7.49607e+01    3.83116e-06

           Step           Time
      247790000   495580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40169e+03    2.27971e+04    1.59280e+04    1.25790e+03   -3.87444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84244e+03    1.49327e+05    4.76459e+05   -2.72441e+04   -3.50378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79671e+04   -2.83592e+06    5.26864e+05   -2.30906e+06    4.73992e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97046e+02   -2.12413e+02    5.46657e+00    3.86329e-06

           Step           Time
      247795000   495590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02062e+03    2.27510e+04    1.59923e+04    1.30314e+03   -3.93254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90362e+03    1.50415e+05    4.75070e+05   -2.72011e+04   -3.50430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79639e+04   -2.83702e+06    5.29714e+05   -2.30730e+06    4.73954e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98653e+02   -2.11744e+02   -1.83122e+01    3.85938e-06

           Step           Time
      247800000   495600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.77727e+03    2.23834e+04    1.57969e+04    1.43421e+03   -3.84935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93847e+03    1.50265e+05    4.73459e+05   -2.72220e+04   -3.50450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77326e+04   -2.83978e+06    5.26969e+05   -2.31282e+06    4.74036e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97105e+02   -2.12069e+02   -7.05331e+01    3.93857e-06

           Step           Time
      247805000   495610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10419e+03    2.23020e+04    1.59444e+04    1.44234e+03   -3.77448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90351e+03    1.50281e+05    4.73022e+05   -2.72447e+04   -3.49960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80628e+04   -2.83456e+06    5.28508e+05   -2.30605e+06    4.74134e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97973e+02   -2.12422e+02   -2.62892e+01    3.92002e-06

           Step           Time
      247810000   495620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24571e+03    2.24773e+04    1.59939e+04    1.41187e+03   -3.87105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90784e+03    1.50273e+05    4.76532e+05   -2.72716e+04   -3.50433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80862e+04   -2.83555e+06    5.29619e+05   -2.30593e+06    4.74157e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98599e+02   -2.12842e+02    4.76186e+01    3.95115e-06

           Step           Time
      247815000   495630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37163e+03    2.28356e+04    1.60656e+04    1.26516e+03   -3.97362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04767e+03    1.50022e+05    4.77595e+05   -2.72189e+04   -3.50538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81436e+04   -2.83522e+06    5.29896e+05   -2.30533e+06    4.74292e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98755e+02   -2.12021e+02    8.54276e+01    3.80967e-06

           Step           Time
      247820000   495640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00555e+03    2.30332e+04    1.62735e+04    1.43915e+03   -3.89629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92831e+03    1.49797e+05    4.73651e+05   -2.71770e+04   -3.49717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82861e+04   -2.83083e+06    5.30156e+05   -2.30067e+06    4.74274e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98902e+02   -2.11369e+02    8.84235e+00    4.07036e-06

           Step           Time
      247825000   495650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26648e+03    2.24641e+04    1.59708e+04    1.33812e+03   -3.81290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.71404e+03    1.50187e+05    4.72218e+05   -2.71946e+04   -3.49970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80744e+04   -2.83548e+06    5.29532e+05   -2.30595e+06    4.74359e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98550e+02   -2.11643e+02   -1.04601e+02    3.97714e-06

           Step           Time
      247830000   495660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09865e+03    2.27163e+04    1.61804e+04    1.34401e+03   -3.99993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92391e+03    1.49353e+05    4.76504e+05   -2.72620e+04   -3.50129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80939e+04   -2.83334e+06    5.27128e+05   -2.30621e+06    4.74394e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97195e+02   -2.12692e+02    6.65228e+01    3.81044e-06

           Step           Time
      247835000   495670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98313e+03    2.27604e+04    1.59595e+04    1.28394e+03   -3.86149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01965e+03    1.50208e+05    4.75810e+05   -2.72323e+04   -3.50380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79315e+04   -2.83593e+06    5.30049e+05   -2.30589e+06    4.74484e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98841e+02   -2.12230e+02    4.46676e+01    3.88353e-06

           Step           Time
      247840000   495680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04054e+03    2.25311e+04    1.58104e+04    1.27144e+03   -4.00238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01959e+03    1.50369e+05    4.75903e+05   -2.71795e+04   -3.50335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79277e+04   -2.83566e+06    5.27606e+05   -2.30805e+06    4.74508e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97464e+02   -2.11408e+02    6.37025e+00    3.92944e-06

           Step           Time
      247845000   495690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.95829e+03    2.26609e+04    1.61615e+04    1.44803e+03   -4.00809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91393e+03    1.49818e+05    4.74581e+05   -2.72326e+04   -3.50432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78380e+04   -2.83818e+06    5.28897e+05   -2.30928e+06    4.74605e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98192e+02   -2.12234e+02   -1.51965e+01    3.85924e-06

           Step           Time
      247850000   495700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14491e+03    2.26748e+04    1.59655e+04    1.39133e+03   -3.93214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99447e+03    1.50607e+05    4.72322e+05   -2.72692e+04   -3.49768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80465e+04   -2.83274e+06    5.28824e+05   -2.30391e+06    4.74662e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98151e+02   -2.12804e+02    1.24121e+01    3.94877e-06

           Step           Time
      247855000   495710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96531e+03    2.25574e+04    1.60599e+04    1.39539e+03   -3.83158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94282e+03    1.49844e+05    4.78905e+05   -2.72552e+04   -3.50695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79624e+04   -2.83640e+06    5.26482e+05   -2.30992e+06    4.74735e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96831e+02   -2.12586e+02    1.00477e+02    3.83129e-06

           Step           Time
      247860000   495720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18911e+03    2.25263e+04    1.59971e+04    1.38918e+03   -3.93591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82777e+03    1.50332e+05    4.76843e+05   -2.71897e+04   -3.50484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82350e+04   -2.83562e+06    5.28278e+05   -2.30734e+06    4.74778e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97843e+02   -2.11567e+02    4.40545e+01    3.84963e-06

           Step           Time
      247865000   495730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.85387e+03    2.28819e+04    1.58577e+04    1.38664e+03   -3.88064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96772e+03    1.50570e+05    4.75438e+05   -2.72310e+04   -3.50295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80765e+04   -2.83503e+06    5.28287e+05   -2.30675e+06    4.74820e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97848e+02   -2.12209e+02    4.54166e+01    3.86876e-06

           Step           Time
      247870000   495740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21704e+03    2.26684e+04    1.60572e+04    1.37090e+03   -3.91490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82890e+03    1.49881e+05    4.74655e+05   -2.72401e+04   -3.50156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78540e+04   -2.83518e+06    5.28610e+05   -2.30657e+06    4.74845e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98030e+02   -2.12350e+02    2.46789e+01    3.90925e-06

Writing checkpoint, step 247872900 at Mon Aug 25 19:37:56 2025


           Step           Time
      247875000   495750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25927e+03    2.31280e+04    1.59306e+04    1.42297e+03   -3.90592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82742e+03    1.49826e+05    4.73429e+05   -2.72123e+04   -3.49775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81336e+04   -2.83191e+06    5.29634e+05   -2.30228e+06    4.74916e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98608e+02   -2.11917e+02   -1.12130e+01    3.94982e-06

           Step           Time
      247880000   495760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42203e+03    2.24923e+04    1.62400e+04    1.39099e+03   -3.89713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94487e+03    1.49629e+05    4.77451e+05   -2.72181e+04   -3.50310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80095e+04   -2.83364e+06    5.26751e+05   -2.30689e+06    4.75020e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96982e+02   -2.12007e+02    5.17370e+01    3.93661e-06

           Step           Time
      247885000   495770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23460e+03    2.28593e+04    1.57951e+04    1.34937e+03   -3.80649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92352e+03    1.49984e+05    4.75987e+05   -2.71697e+04   -3.50473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77784e+04   -2.83679e+06    5.27765e+05   -2.30903e+06    4.75075e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97554e+02   -2.11256e+02   -3.72667e+01    3.90604e-06

           Step           Time
      247890000   495780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.89305e+03    2.27454e+04    1.60291e+04    1.28803e+03   -3.91912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04505e+03    1.50284e+05    4.73853e+05   -2.72235e+04   -3.50139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78959e+04   -2.83550e+06    5.29788e+05   -2.30571e+06    4.75057e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98695e+02   -2.12093e+02    1.59389e+01    3.78939e-06

           Step           Time
      247895000   495790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30924e+03    2.24768e+04    1.60869e+04    1.39671e+03   -3.82200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84594e+03    1.49994e+05    4.77177e+05   -2.71517e+04   -3.50616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79041e+04   -2.83694e+06    5.28331e+05   -2.30861e+06    4.75172e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97873e+02   -2.10977e+02   -4.22813e+01    3.81668e-06

           Step           Time
      247900000   495800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34908e+03    2.26833e+04    1.62049e+04    1.42823e+03   -3.97778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97597e+03    1.49640e+05    4.76417e+05   -2.72458e+04   -3.50341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79812e+04   -2.83496e+06    5.27066e+05   -2.30789e+06    4.75240e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97160e+02   -2.12440e+02    4.42297e+01    3.83721e-06

           Step           Time
      247905000   495810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42845e+03    2.24902e+04    1.59137e+04    1.42313e+03   -3.97216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99773e+03    1.50033e+05    4.74048e+05   -2.71751e+04   -3.50206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81386e+04   -2.83573e+06    5.29368e+05   -2.30636e+06    4.75246e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98458e+02   -2.11340e+02   -1.78598e+01    3.91621e-06

           Step           Time
      247910000   495820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.91741e+03    2.28974e+04    1.61109e+04    1.40558e+03   -3.83979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96427e+03    1.50011e+05    4.76766e+05   -2.72429e+04   -3.50200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79694e+04   -2.83304e+06    5.27605e+05   -2.30543e+06    4.75312e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97464e+02   -2.12394e+02    9.55251e+01    3.81858e-06

           Step           Time
      247915000   495830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37327e+03    2.26985e+04    1.59000e+04    1.32200e+03   -3.84867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90372e+03    1.50146e+05    4.75103e+05   -2.72146e+04   -3.50250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81113e+04   -2.83501e+06    5.29827e+05   -2.30518e+06    4.75355e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98716e+02   -2.11953e+02    2.13066e+01    3.84285e-06

           Step           Time
      247920000   495840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38710e+03    2.25222e+04    1.59146e+04    1.40393e+03   -3.90979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81929e+03    1.50182e+05    4.75939e+05   -2.72531e+04   -3.50332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80311e+04   -2.83528e+06    5.25980e+05   -2.30930e+06    4.75455e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96548e+02   -2.12554e+02   -4.00452e+01    3.94500e-06

           Step           Time
      247925000   495850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06021e+03    2.27778e+04    1.59295e+04    1.43796e+03   -3.98592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84117e+03    1.50103e+05    4.73978e+05   -2.72725e+04   -3.50170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79126e+04   -2.83592e+06    5.26712e+05   -2.30921e+06    4.75480e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96960e+02   -2.12855e+02   -6.05198e+01    3.92133e-06

           Step           Time
      247930000   495860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37011e+03    2.27294e+04    1.59202e+04    1.43521e+03   -4.00493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00844e+03    1.49561e+05    4.74317e+05   -2.71789e+04   -3.49904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82984e+04   -2.83258e+06    5.29331e+05   -2.30325e+06    4.75560e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98437e+02   -2.11399e+02   -2.78734e+01    3.86162e-06

           Step           Time
      247935000   495870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22259e+03    2.28258e+04    1.59705e+04    1.40331e+03   -3.95517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94706e+03    1.49675e+05    4.75264e+05   -2.72595e+04   -3.50208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81411e+04   -2.83484e+06    5.28802e+05   -2.30604e+06    4.75608e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98139e+02   -2.12653e+02    3.89980e+01    3.90693e-06

           Step           Time
      247940000   495880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98919e+03    2.29099e+04    1.60129e+04    1.39357e+03   -3.99148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88482e+03    1.49643e+05    4.73053e+05   -2.71565e+04   -3.49919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80366e+04   -2.83442e+06    5.29233e+05   -2.30519e+06    4.75639e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98381e+02   -2.11050e+02   -4.04976e+01    4.05695e-06

           Step           Time
      247945000   495890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09522e+03    2.26336e+04    1.60089e+04    1.36594e+03   -3.93213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.73007e+03    1.49255e+05    4.74999e+05   -2.72256e+04   -3.50441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78565e+04   -2.83862e+06    5.27096e+05   -2.31153e+06    4.75630e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97177e+02   -2.12125e+02   -3.93387e+01    3.92847e-06

           Step           Time
      247950000   495900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.86288e+03    2.25553e+04    1.59028e+04    1.37860e+03   -3.74406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86571e+03    1.50378e+05    4.75106e+05   -2.72166e+04   -3.50704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79269e+04   -2.84003e+06    5.28166e+05   -2.31186e+06    4.75741e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97780e+02   -2.11985e+02   -4.91649e+01    3.91939e-06

           Step           Time
      247955000   495910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08913e+03    2.29524e+04    1.61394e+04    1.34433e+03   -3.85680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91222e+03    1.49706e+05    4.73948e+05   -2.72380e+04   -3.50100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79817e+04   -2.83502e+06    5.29761e+05   -2.30526e+06    4.75758e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98679e+02   -2.12317e+02   -2.57160e+01    3.79195e-06

           Step           Time
      247960000   495920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.93337e+03    2.29874e+04    1.60763e+04    1.37864e+03   -3.85421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84917e+03    1.50150e+05    4.77602e+05   -2.72223e+04   -3.50543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78597e+04   -2.83568e+06    5.31124e+05   -2.30455e+06    4.75856e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99448e+02   -2.12073e+02    8.94984e+01    4.02281e-06

           Step           Time
      247965000   495930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96367e+03    2.26249e+04    1.59103e+04    1.36512e+03   -3.90147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86591e+03    1.50034e+05    4.76644e+05   -2.72747e+04   -3.50357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80472e+04   -2.83529e+06    5.27278e+05   -2.30801e+06    4.75930e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97279e+02   -2.12890e+02    6.44633e+01    4.02752e-06

           Step           Time
      247970000   495940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16492e+03    2.30115e+04    1.59888e+04    1.39353e+03   -3.88312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.77785e+03    1.50125e+05    4.72655e+05   -2.72535e+04   -3.50011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81323e+04   -2.83499e+06    5.30286e+05   -2.30471e+06    4.75960e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98975e+02   -2.12559e+02   -4.83177e+01    3.99934e-06

           Step           Time
      247975000   495950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27056e+03    2.23879e+04    1.57961e+04    1.42951e+03   -3.81217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86947e+03    1.49706e+05    4.76330e+05   -2.72359e+04   -3.50541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80104e+04   -2.83766e+06    5.30875e+05   -2.30679e+06    4.75997e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99307e+02   -2.12284e+02    2.32281e+01    3.90792e-06

           Step           Time
      247980000   495960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.84915e+03    2.29039e+04    1.61239e+04    1.33977e+03   -3.95345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86919e+03    1.49687e+05    4.76668e+05   -2.72241e+04   -3.50386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80760e+04   -2.83552e+06    5.28079e+05   -2.30744e+06    4.76114e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97731e+02   -2.12102e+02    7.43213e+01    3.86381e-06

           Step           Time
      247985000   495970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96888e+03    2.26477e+04    1.57892e+04    1.39926e+03   -3.83925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90514e+03    1.49882e+05    4.73036e+05   -2.72339e+04   -3.50008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80615e+04   -2.83546e+06    5.28506e+05   -2.30696e+06    4.76110e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97972e+02   -2.12254e+02   -9.96363e+01    3.84872e-06

           Step           Time
      247990000   495980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18525e+03    2.26265e+04    1.61184e+04    1.43923e+03   -3.91731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90563e+03    1.49856e+05    4.76373e+05   -2.72059e+04   -3.50491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80225e+04   -2.83650e+06    5.28019e+05   -2.30849e+06    4.76212e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97697e+02   -2.11818e+02   -1.29419e+00    3.88715e-06

           Step           Time
      247995000   495990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27439e+03    2.25681e+04    1.59806e+04    1.45317e+03   -3.98862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85272e+03    1.49751e+05    4.76783e+05   -2.72195e+04   -3.50612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78293e+04   -2.83784e+06    5.25980e+05   -2.31186e+06    4.76294e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96547e+02   -2.12031e+02    7.99345e+00    3.79407e-06

           Step           Time
      248000000   496000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31679e+03    2.27053e+04    1.59463e+04    1.40447e+03   -3.90699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05382e+03    1.50141e+05    4.77904e+05   -2.72629e+04   -3.50598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78215e+04   -2.83586e+06    5.30981e+05   -2.30488e+06    4.76332e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99367e+02   -2.12706e+02    1.15208e+02    3.96898e-06

           Step           Time
      248005000   496010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96143e+03    2.24613e+04    1.59221e+04    1.39625e+03   -3.91305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04592e+03    1.49359e+05    4.74391e+05   -2.72423e+04   -3.50137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79555e+04   -2.83603e+06    5.29512e+05   -2.30652e+06    4.76364e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98539e+02   -2.12386e+02   -4.52171e+01    3.94114e-06

           Step           Time
      248010000   496020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34743e+03    2.29463e+04    1.60914e+04    1.42025e+03   -3.99483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82546e+03    1.49392e+05    4.75530e+05   -2.71796e+04   -3.50116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79576e+04   -2.83382e+06    5.31100e+05   -2.30272e+06    4.76434e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99434e+02   -2.11409e+02   -7.61636e+00    4.01903e-06

           Step           Time
      248015000   496030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19423e+03    2.29933e+04    1.58435e+04    1.31159e+03   -3.83026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82801e+03    1.49431e+05    4.73554e+05   -2.72254e+04   -3.49993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80043e+04   -2.83483e+06    5.29054e+05   -2.30577e+06    4.76486e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98280e+02   -2.12122e+02   -2.46602e+01    3.90031e-06

           Step           Time
      248020000   496040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35325e+03    2.26313e+04    1.60754e+04    1.39236e+03   -3.96832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92794e+03    1.49906e+05    4.77303e+05   -2.72489e+04   -3.50470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78960e+04   -2.83543e+06    5.29872e+05   -2.30556e+06    4.76517e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98742e+02   -2.12487e+02    7.82611e+01    3.89750e-06

           Step           Time
      248025000   496050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33246e+03    2.26163e+04    1.59948e+04    1.42535e+03   -3.97266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75042e+03    1.50095e+05    4.75332e+05   -2.72010e+04   -3.50394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80566e+04   -2.83651e+06    5.28706e+05   -2.30780e+06    4.76565e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98085e+02   -2.11742e+02   -5.08294e+01    4.00948e-06

           Step           Time
      248030000   496060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18846e+03    2.25272e+04    1.59403e+04    1.42400e+03   -3.88407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03866e+03    1.50150e+05    4.72956e+05   -2.72336e+04   -3.49845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80312e+04   -2.83332e+06    5.28452e+05   -2.30486e+06    4.76592e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97941e+02   -2.12250e+02   -1.86357e+01    3.91852e-06

           Step           Time
      248035000   496070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14648e+03    2.26865e+04    1.61975e+04    1.35501e+03   -3.98739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89652e+03    1.50322e+05    4.72417e+05   -2.71559e+04   -3.49568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80952e+04   -2.83071e+06    5.28774e+05   -2.30194e+06    4.76667e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98123e+02   -2.11041e+02   -6.45002e+01    3.99710e-06

           Step           Time
      248040000   496080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18511e+03    2.31022e+04    1.60654e+04    1.30776e+03   -3.99200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85533e+03    1.49647e+05    4.76174e+05   -2.72005e+04   -3.50325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79229e+04   -2.83518e+06    5.29903e+05   -2.30528e+06    4.76716e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98759e+02   -2.11735e+02    1.84325e+01    4.00157e-06

           Step           Time
      248045000   496090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36472e+03    2.25677e+04    1.60578e+04    1.26795e+03   -3.91493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93223e+03    1.49579e+05    4.78640e+05   -2.72607e+04   -3.50963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80716e+04   -2.83933e+06    5.29093e+05   -2.31023e+06    4.76802e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98303e+02   -2.12672e+02    5.25251e+01    3.99584e-06

           Step           Time
      248050000   496100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37592e+03    2.29774e+04    1.60869e+04    1.37042e+03   -3.86203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97969e+03    1.50087e+05    4.73070e+05   -2.72336e+04   -3.50208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81408e+04   -2.83609e+06    5.31696e+05   -2.30439e+06    4.76823e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99770e+02   -2.12250e+02   -4.57349e+01    3.91310e-06

           Step           Time
      248055000   496110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17333e+03    2.27265e+04    1.62393e+04    1.45054e+03   -3.93730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95536e+03    1.49817e+05    4.75415e+05   -2.72953e+04   -3.50526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79956e+04   -2.83772e+06    5.29981e+05   -2.30774e+06    4.76910e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98803e+02   -2.13210e+02    6.41584e+01    3.91236e-06

           Step           Time
      248060000   496120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.53803e+03    2.24191e+04    1.59185e+04    1.37912e+03   -3.95932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78615e+03    1.50345e+05    4.75852e+05   -2.72229e+04   -3.50548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78628e+04   -2.83756e+06    5.27944e+05   -2.30961e+06    4.76999e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97655e+02   -2.12083e+02   -7.15856e+01    3.90591e-06

           Step           Time
      248065000   496130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23346e+03    2.28236e+04    1.59418e+04    1.34759e+03   -3.88097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86861e+03    1.50067e+05    4.74628e+05   -2.71938e+04   -3.50224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81198e+04   -2.83529e+06    5.28012e+05   -2.30728e+06    4.77115e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97693e+02   -2.11631e+02   -3.91674e+01    3.96472e-06

           Step           Time
      248070000   496140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.78136e+03    2.24333e+04    1.61752e+04    1.41312e+03   -4.02286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90400e+03    1.50477e+05    4.77934e+05   -2.72501e+04   -3.50897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81861e+04   -2.83894e+06    5.27044e+05   -2.31189e+06    4.77135e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97148e+02   -2.12506e+02    6.96829e+01    3.90399e-06

           Step           Time
      248075000   496150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06479e+03    2.27318e+04    1.59360e+04    1.32074e+03   -3.98706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80254e+03    1.50186e+05    4.80960e+05   -2.72495e+04   -3.51156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78299e+04   -2.83897e+06    5.28625e+05   -2.31034e+06    4.77183e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98039e+02   -2.12497e+02    1.15593e+02    3.76597e-06

           Step           Time
      248080000   496160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14368e+03    2.25010e+04    1.58737e+04    1.37705e+03   -4.01979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86639e+03    1.49410e+05    4.77992e+05   -2.72915e+04   -3.50844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79122e+04   -2.83967e+06    5.25714e+05   -2.31396e+06    4.77274e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96397e+02   -2.13152e+02    2.33345e+01    3.89476e-06

           Step           Time
      248085000   496170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.88424e+03    2.26242e+04    1.60639e+04    1.39103e+03   -3.88653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04142e+03    1.49859e+05    4.76261e+05   -2.72429e+04   -3.50469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80268e+04   -2.83667e+06    5.25681e+05   -2.31099e+06    4.77312e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96379e+02   -2.12393e+02    5.04579e+01    3.88507e-06

           Step           Time
      248090000   496180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22472e+03    2.27567e+04    1.61925e+04    1.41078e+03   -3.92894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95669e+03    1.49784e+05    4.75331e+05   -2.72284e+04   -3.49977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81171e+04   -2.83216e+06    5.30611e+05   -2.30155e+06    4.77353e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99158e+02   -2.12169e+02    5.70967e+01    3.88454e-06

           Step           Time
      248095000   496190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06378e+03    2.24668e+04    1.61068e+04    1.46705e+03   -4.01853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89091e+03    1.49583e+05    4.78128e+05   -2.71743e+04   -3.50774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80570e+04   -2.83817e+06    5.28570e+05   -2.30960e+06    4.77410e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98008e+02   -2.11327e+02   -1.80481e+01    4.01737e-06

           Step           Time
      248100000   496200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24386e+03    2.30228e+04    1.58694e+04    1.37589e+03   -3.89832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96554e+03    1.50360e+05    4.75933e+05   -2.72454e+04   -3.50289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79329e+04   -2.83433e+06    5.29568e+05   -2.30477e+06    4.77509e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98570e+02   -2.12433e+02    5.99470e+01    3.94817e-06

           Step           Time
      248105000   496210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28418e+03    2.28884e+04    1.61390e+04    1.33757e+03   -3.94201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85732e+03    1.49666e+05    4.77879e+05   -2.72413e+04   -3.50342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80600e+04   -2.83349e+06    5.30710e+05   -2.30278e+06    4.77493e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99214e+02   -2.12370e+02    6.62181e+01    3.88119e-06

           Step           Time
      248110000   496220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05757e+03    2.27046e+04    1.59451e+04    1.34408e+03   -3.90720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97856e+03    1.49896e+05    4.74884e+05   -2.72352e+04   -3.50321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79999e+04   -2.83655e+06    5.27193e+05   -2.30935e+06    4.77546e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97231e+02   -2.12274e+02   -5.99762e+00    3.95410e-06

           Step           Time
      248115000   496230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00397e+03    2.28191e+04    1.60687e+04    1.38532e+03   -3.94659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85581e+03    1.50007e+05    4.74828e+05   -2.72314e+04   -3.50394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78647e+04   -2.83729e+06    5.27928e+05   -2.30936e+06    4.77635e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97646e+02   -2.12214e+02   -2.93652e+01    3.94405e-06

           Step           Time
      248120000   496240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17998e+03    2.27850e+04    1.59318e+04    1.31863e+03   -3.89049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95863e+03    1.49833e+05    4.75979e+05   -2.72473e+04   -3.50347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81965e+04   -2.83543e+06    5.26622e+05   -2.30881e+06    4.77715e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96909e+02   -2.12462e+02    4.74681e+01    3.96057e-06

           Step           Time
      248125000   496250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11656e+03    2.25506e+04    1.60108e+04    1.34536e+03   -3.89601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84908e+03    1.50128e+05    4.74974e+05   -2.72422e+04   -3.50432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78287e+04   -2.83765e+06    5.29563e+05   -2.30809e+06    4.77702e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98568e+02   -2.12384e+02   -3.04174e+01    3.89631e-06

           Step           Time
      248130000   496260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99089e+03    2.26868e+04    1.59949e+04    1.38497e+03   -3.89232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98633e+03    1.50349e+05    4.76698e+05   -2.71715e+04   -3.50494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81097e+04   -2.83580e+06    5.29054e+05   -2.30675e+06    4.77778e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98280e+02   -2.11283e+02    9.91919e+00    3.88613e-06

           Step           Time
      248135000   496270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16083e+03    2.27298e+04    1.60793e+04    1.34070e+03   -3.94895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87011e+03    1.50022e+05    4.77802e+05   -2.72675e+04   -3.50611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80231e+04   -2.83630e+06    5.28108e+05   -2.30819e+06    4.77870e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97747e+02   -2.12777e+02    7.10414e+01    3.96854e-06

           Step           Time
      248140000   496280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39170e+03    2.24259e+04    1.60931e+04    1.32329e+03   -4.04549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.73274e+03    1.49507e+05    4.75152e+05   -2.72501e+04   -3.50188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81479e+04   -2.83540e+06    5.27742e+05   -2.30766e+06    4.77872e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97541e+02   -2.12507e+02   -3.19136e+01    3.88623e-06

           Step           Time
      248145000   496290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99421e+03    2.27534e+04    1.62540e+04    1.31915e+03   -3.95726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94485e+03    1.49475e+05    4.75013e+05   -2.72509e+04   -3.50347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78566e+04   -2.83707e+06    5.27362e+05   -2.30971e+06    4.77951e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97327e+02   -2.12519e+02    1.20430e+01    3.92321e-06

           Step           Time
      248150000   496300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10857e+03    2.30455e+04    1.59064e+04    1.44967e+03   -3.99648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92240e+03    1.49520e+05    4.74437e+05   -2.72221e+04   -3.50099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79730e+04   -2.83484e+06    5.30008e+05   -2.30484e+06    4.77994e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98818e+02   -2.12070e+02    1.80274e+01    3.95817e-06

           Step           Time
      248155000   496310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11572e+03    2.22299e+04    1.62013e+04    1.44417e+03   -3.90017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98438e+03    1.49971e+05    4.71417e+05   -2.71924e+04   -3.49745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80305e+04   -2.83415e+06    5.30259e+05   -2.30389e+06    4.78032e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98960e+02   -2.11608e+02   -6.97853e+01    3.93387e-06

           Step           Time
      248160000   496320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34119e+03    2.24774e+04    1.59452e+04    1.28267e+03   -3.87451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86072e+03    1.49874e+05    4.76631e+05   -2.72181e+04   -3.50697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79611e+04   -2.83869e+06    5.28271e+05   -2.31042e+06    4.78085e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97839e+02   -2.12009e+02    1.74958e+01    3.82921e-06

           Step           Time
      248165000   496330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34405e+03    2.26639e+04    1.59197e+04    1.32581e+03   -3.98761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96500e+03    1.49564e+05    4.77630e+05   -2.72281e+04   -3.50683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79574e+04   -2.83768e+06    5.26712e+05   -2.31097e+06    4.78187e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96960e+02   -2.12164e+02    5.30332e+01    3.81209e-06

           Step           Time
      248170000   496340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22021e+03    2.23076e+04    1.63297e+04    1.33989e+03   -3.95437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91437e+03    1.49795e+05    4.75899e+05   -2.72387e+04   -3.50636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79156e+04   -2.83884e+06    5.28117e+05   -2.31072e+06    4.78220e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97752e+02   -2.12328e+02   -2.49645e+00    3.90104e-06

           Step           Time
      248175000   496350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.85305e+03    2.26107e+04    1.60586e+04    1.31560e+03   -3.98519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04191e+03    1.50344e+05    4.74898e+05   -2.72241e+04   -3.50321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.76649e+04   -2.83663e+06    5.27661e+05   -2.30897e+06    4.78276e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97495e+02   -2.12101e+02   -1.58689e+01    3.84304e-06

           Step           Time
      248180000   496360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.91487e+03    2.25592e+04    1.57967e+04    1.39100e+03   -3.89017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90569e+03    1.49849e+05    4.76015e+05   -2.72158e+04   -3.50491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79076e+04   -2.83768e+06    5.24747e+05   -2.31293e+06    4.78368e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.95852e+02   -2.11973e+02   -5.51770e+00    3.80418e-06

           Step           Time
      248185000   496370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31721e+03    2.28763e+04    1.61724e+04    1.41281e+03   -3.99334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94886e+03    1.49418e+05    4.72451e+05   -2.72511e+04   -3.50006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80857e+04   -2.83562e+06    5.27157e+05   -2.30847e+06    4.78428e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97211e+02   -2.12522e+02   -5.37024e+01    3.91875e-06

           Step           Time
      248190000   496380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11223e+03    2.24431e+04    1.59750e+04    1.39038e+03   -3.95397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94661e+03    1.50365e+05    4.75834e+05   -2.72521e+04   -3.50726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79626e+04   -2.83944e+06    5.27960e+05   -2.31148e+06    4.78484e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97664e+02   -2.12537e+02   -5.20426e+01    3.90502e-06

           Step           Time
      248195000   496390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22329e+03    2.25913e+04    1.58337e+04    1.31678e+03   -3.95552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92603e+03    1.49856e+05    4.75241e+05   -2.72323e+04   -3.50569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79757e+04   -2.83891e+06    5.29116e+05   -2.30980e+06    4.78483e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98315e+02   -2.12230e+02   -2.97137e+01    3.89950e-06

           Step           Time
      248200000   496400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.73079e+03    2.29198e+04    1.57448e+04    1.36934e+03   -3.88931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07703e+03    1.50297e+05    4.73380e+05   -2.72218e+04   -3.50065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79809e+04   -2.83527e+06    5.28906e+05   -2.30636e+06    4.78564e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98197e+02   -2.12066e+02    2.21317e+00    3.90229e-06

           Step           Time
      248205000   496410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16964e+03    2.28857e+04    1.60308e+04    1.44261e+03   -3.96342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90866e+03    1.49832e+05    4.77132e+05   -2.72155e+04   -3.50554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78881e+04   -2.83643e+06    5.28717e+05   -2.30771e+06    4.78627e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98090e+02   -2.11967e+02    5.64069e+01    4.02611e-06

           Step           Time
      248210000   496420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97137e+03    2.27562e+04    1.59911e+04    1.36799e+03   -3.98823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92685e+03    1.50467e+05    4.76162e+05   -2.71952e+04   -3.50241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79312e+04   -2.83402e+06    5.30127e+05   -2.30389e+06    4.78637e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98886e+02   -2.11652e+02    6.50584e+01    3.96047e-06

           Step           Time
      248215000   496430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32709e+03    2.21049e+04    1.60882e+04    1.40741e+03   -3.99129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99485e+03    1.50198e+05    4.73003e+05   -2.72106e+04   -3.50052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79575e+04   -2.83564e+06    5.27983e+05   -2.30766e+06    4.78718e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97677e+02   -2.11891e+02   -4.54162e+01    3.89824e-06

           Step           Time
      248220000   496440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07410e+03    2.29862e+04    1.60153e+04    1.37786e+03   -3.95616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98894e+03    1.50032e+05    4.75275e+05   -2.71780e+04   -3.49924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80760e+04   -2.83155e+06    5.28270e+05   -2.30328e+06    4.78818e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97839e+02   -2.11385e+02    1.56199e+01    4.03797e-06

           Step           Time
      248225000   496450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19008e+03    2.26239e+04    1.59379e+04    1.40028e+03   -3.86157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03645e+03    1.49375e+05    4.73562e+05   -2.72575e+04   -3.50078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78873e+04   -2.83589e+06    5.30382e+05   -2.30551e+06    4.78826e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99030e+02   -2.12622e+02   -3.93530e+00    3.94637e-06

           Step           Time
      248230000   496460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08815e+03    2.26873e+04    1.62833e+04    1.39080e+03   -4.05977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87444e+03    1.50240e+05    4.77010e+05   -2.72721e+04   -3.50603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79296e+04   -2.83686e+06    5.29218e+05   -2.30764e+06    4.78903e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98373e+02   -2.12849e+02    7.50917e+01    3.96399e-06

           Step           Time
      248235000   496470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39192e+03    2.30374e+04    1.59624e+04    1.33844e+03   -3.96116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85102e+03    1.49305e+05    4.76916e+05   -2.72361e+04   -3.50412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81477e+04   -2.83537e+06    5.30069e+05   -2.30530e+06    4.78952e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98853e+02   -2.12289e+02    3.87227e+01    3.94502e-06

Writing checkpoint, step 248239700 at Mon Aug 25 19:52:56 2025


           Step           Time
      248240000   496480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02227e+03    2.28258e+04    1.61912e+04    1.32653e+03   -3.89112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92137e+03    1.49742e+05    4.74864e+05   -2.72406e+04   -3.50223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82140e+04   -2.83525e+06    5.29260e+05   -2.30599e+06    4.78995e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98397e+02   -2.12358e+02    4.66970e+01    3.85430e-06

           Step           Time
      248245000   496490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08513e+03    2.29515e+04    1.60513e+04    1.26978e+03   -3.94342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89493e+03    1.49678e+05    4.75204e+05   -2.72132e+04   -3.50239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81702e+04   -2.83524e+06    5.26413e+05   -2.30883e+06    4.79110e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96792e+02   -2.11932e+02   -1.49756e+01    3.93670e-06

           Step           Time
      248250000   496500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06816e+03    2.27477e+04    1.61131e+04    1.36146e+03   -4.05873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92805e+03    1.49847e+05    4.74763e+05   -2.72471e+04   -3.50377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79435e+04   -2.83731e+06    5.29365e+05   -2.30794e+06    4.79064e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98456e+02   -2.12459e+02   -1.11347e+01    3.87554e-06

           Step           Time
      248255000   496510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.87455e+03    2.24963e+04    1.60596e+04    1.33262e+03   -4.06903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03323e+03    1.49995e+05    4.74320e+05   -2.72490e+04   -3.50163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79779e+04   -2.83586e+06    5.27769e+05   -2.30809e+06    4.79175e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97556e+02   -2.12489e+02    1.93984e+01    3.93788e-06

           Step           Time
      248260000   496520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12773e+03    2.26693e+04    1.61134e+04    1.44365e+03   -3.93211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78385e+03    1.49777e+05    4.72654e+05   -2.72355e+04   -3.50071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78738e+04   -2.83644e+06    5.27284e+05   -2.30916e+06    4.79248e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97283e+02   -2.12279e+02   -8.56087e+01    4.00236e-06

           Step           Time
      248265000   496530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24413e+03    2.27370e+04    1.60745e+04    1.30068e+03   -3.81854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90231e+03    1.49647e+05    4.73933e+05   -2.72598e+04   -3.49968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79998e+04   -2.83392e+06    5.30564e+05   -2.30336e+06    4.79231e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99132e+02   -2.12657e+02   -6.24717e+00    3.96725e-06

           Step           Time
      248270000   496540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08067e+03    2.23313e+04    1.60001e+04    1.36396e+03   -3.82947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86423e+03    1.49815e+05    4.76142e+05   -2.72029e+04   -3.50214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79585e+04   -2.83461e+06    5.27595e+05   -2.30702e+06    4.79286e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97458e+02   -2.11772e+02    8.60900e+00    3.92682e-06

           Step           Time
      248275000   496550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31022e+03    2.25847e+04    1.61334e+04    1.39790e+03   -3.98907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89264e+03    1.49661e+05    4.75555e+05   -2.72365e+04   -3.50374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79420e+04   -2.83649e+06    5.28147e+05   -2.30834e+06    4.79403e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97769e+02   -2.12295e+02    1.71272e+00    3.98629e-06

           Step           Time
      248280000   496560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05852e+03    2.28152e+04    1.60038e+04    1.34532e+03   -3.92289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82736e+03    1.49788e+05    4.72496e+05   -2.71637e+04   -3.49982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81659e+04   -2.83541e+06    5.26059e+05   -2.30935e+06    4.79454e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96592e+02   -2.11162e+02   -1.21629e+02    3.78772e-06

           Step           Time
      248285000   496570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31134e+03    2.26435e+04    1.60724e+04    1.36022e+03   -3.93736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90973e+03    1.49496e+05    4.74442e+05   -2.71989e+04   -3.50150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80929e+04   -2.83531e+06    5.29091e+05   -2.30622e+06    4.79496e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98302e+02   -2.11710e+02   -1.33012e+01    3.86232e-06

           Step           Time
      248290000   496580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10945e+03    2.28105e+04    1.59830e+04    1.38043e+03   -3.90424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84004e+03    1.49445e+05    4.76592e+05   -2.72094e+04   -3.50450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81549e+04   -2.83630e+06    5.29867e+05   -2.30643e+06    4.79532e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98739e+02   -2.11872e+02    5.11488e+00    3.87917e-06

           Step           Time
      248295000   496590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24093e+03    2.26996e+04    1.61310e+04    1.36399e+03   -4.03136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94189e+03    1.49859e+05    4.78212e+05   -2.72028e+04   -3.50736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80389e+04   -2.83711e+06    5.28767e+05   -2.30834e+06    4.79612e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98119e+02   -2.11769e+02    5.98086e+01    3.95719e-06

           Step           Time
      248300000   496600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28294e+03    2.27526e+04    1.61048e+04    1.32897e+03   -3.93808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91002e+03    1.49493e+05    4.74899e+05   -2.72218e+04   -3.50281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80227e+04   -2.83618e+06    5.30760e+05   -2.30542e+06    4.79672e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99242e+02   -2.12065e+02   -2.92820e+00    3.92843e-06

           Step           Time
      248305000   496610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07696e+03    2.29346e+04    1.59912e+04    1.32247e+03   -3.93337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91707e+03    1.49783e+05    4.72819e+05   -2.72134e+04   -3.50243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79913e+04   -2.83774e+06    5.30302e+05   -2.30744e+06    4.79754e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98984e+02   -2.11935e+02   -6.76105e+01    3.97534e-06

           Step           Time
      248310000   496620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32327e+03    2.25202e+04    1.60683e+04    1.36962e+03   -4.01201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89885e+03    1.50024e+05    4.74447e+05   -2.72215e+04   -3.50217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78473e+04   -2.83590e+06    5.27616e+05   -2.30829e+06    4.79807e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97470e+02   -2.12061e+02   -6.77146e+01    3.89529e-06

           Step           Time
      248315000   496630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36216e+03    2.30865e+04    1.59308e+04    1.34771e+03   -3.89676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97862e+03    1.49706e+05    4.75763e+05   -2.72349e+04   -3.49979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78033e+04   -2.83195e+06    5.28974e+05   -2.30297e+06    4.79861e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98235e+02   -2.12269e+02    3.08341e+01    3.84142e-06

           Step           Time
      248320000   496640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24146e+03    2.26275e+04    1.61020e+04    1.37305e+03   -3.95397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84144e+03    1.49472e+05    4.74179e+05   -2.72313e+04   -3.50028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80816e+04   -2.83454e+06    5.26383e+05   -2.30816e+06    4.79899e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96775e+02   -2.12213e+02   -3.01467e+01    3.95929e-06

           Step           Time
      248325000   496650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96782e+03    2.25620e+04    1.59568e+04    1.37748e+03   -3.84794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87741e+03    1.50220e+05    4.71967e+05   -2.72536e+04   -3.49845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80428e+04   -2.83458e+06    5.30109e+05   -2.30447e+06    4.79948e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98876e+02   -2.12560e+02   -4.07716e+01    3.93546e-06

           Step           Time
      248330000   496660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32283e+03    2.27741e+04    1.59968e+04    1.40686e+03   -3.92811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90909e+03    1.50228e+05    4.77542e+05   -2.72256e+04   -3.50582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79758e+04   -2.83582e+06    5.28724e+05   -2.30710e+06    4.80092e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98094e+02   -2.12125e+02    5.34809e+01    3.96535e-06

           Step           Time
      248335000   496670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28146e+03    2.25148e+04    1.62268e+04    1.30314e+03   -3.92053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94018e+03    1.50428e+05    4.75524e+05   -2.72129e+04   -3.50263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79403e+04   -2.83461e+06    5.28489e+05   -2.30612e+06    4.80094e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97962e+02   -2.11928e+02    3.23999e+01    4.05664e-06

           Step           Time
      248340000   496680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.82202e+03    2.28213e+04    1.60695e+04    1.30968e+03   -3.96393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88964e+03    1.50297e+05    4.77137e+05   -2.72538e+04   -3.50538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80908e+04   -2.83616e+06    5.27271e+05   -2.30889e+06    4.80176e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97275e+02   -2.12564e+02    4.75858e+01    4.03375e-06

           Step           Time
      248345000   496690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15382e+03    2.28405e+04    1.61483e+04    1.40394e+03   -4.03984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89077e+03    1.49563e+05    4.75542e+05   -2.72052e+04   -3.50284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79985e+04   -2.83554e+06    5.27339e+05   -2.30821e+06    4.80232e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97314e+02   -2.11808e+02   -3.67727e+01    4.00394e-06

           Step           Time
      248350000   496700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15131e+03    2.27790e+04    1.61353e+04    1.31318e+03   -4.02861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83181e+03    1.49775e+05    4.75195e+05   -2.71785e+04   -3.50398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79146e+04   -2.83709e+06    5.28751e+05   -2.30834e+06    4.80266e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98110e+02   -2.11392e+02   -5.41204e+01    3.99207e-06

           Step           Time
      248355000   496710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26705e+03    2.26939e+04    1.57758e+04    1.43674e+03   -4.03446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86387e+03    1.50081e+05    4.76235e+05   -2.72545e+04   -3.50397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81338e+04   -2.83577e+06    5.27870e+05   -2.30790e+06    4.80340e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97613e+02   -2.12574e+02   -1.34326e+01    3.97128e-06

           Step           Time
      248360000   496720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.84105e+03    2.27712e+04    1.62202e+04    1.44116e+03   -3.92015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92899e+03    1.50084e+05    4.75653e+05   -2.72100e+04   -3.50201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81722e+04   -2.83403e+06    5.29488e+05   -2.30454e+06    4.80361e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98525e+02   -2.11882e+02    4.55779e+01    3.81971e-06

           Step           Time
      248365000   496730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98672e+03    2.24458e+04    1.61803e+04    1.32483e+03   -3.96781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90308e+03    1.49883e+05    4.79334e+05   -2.72423e+04   -3.50863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80730e+04   -2.83771e+06    5.28242e+05   -2.30947e+06    4.80420e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97823e+02   -2.12385e+02    1.15225e+02    3.98487e-06

           Step           Time
      248370000   496740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09525e+03    2.24680e+04    1.60743e+04    1.35478e+03   -4.06884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92030e+03    1.49941e+05    4.78106e+05   -2.72338e+04   -3.50929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79089e+04   -2.83973e+06    5.26929e+05   -2.31280e+06    4.80480e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97083e+02   -2.12252e+02   -7.49472e+00    3.94222e-06

           Step           Time
      248375000   496750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02192e+03    2.29144e+04    1.61507e+04    1.39030e+03   -3.93005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89638e+03    1.49735e+05    4.74056e+05   -2.72184e+04   -3.50186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78963e+04   -2.83595e+06    5.29749e+05   -2.30620e+06    4.80534e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98672e+02   -2.12013e+02   -5.12266e+01    3.87162e-06

           Step           Time
      248380000   496760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27279e+03    2.26725e+04    1.62386e+04    1.28958e+03   -3.96977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00792e+03    1.49725e+05    4.75757e+05   -2.72558e+04   -3.50338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78682e+04   -2.83578e+06    5.29697e+05   -2.30608e+06    4.80628e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98643e+02   -2.12595e+02    4.39248e+01    3.88771e-06

           Step           Time
      248385000   496770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.95919e+03    2.27267e+04    1.63343e+04    1.37173e+03   -4.09039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89192e+03    1.50298e+05    4.74181e+05   -2.72015e+04   -3.50250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81481e+04   -2.83588e+06    5.28866e+05   -2.30702e+06    4.80676e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98175e+02   -2.11750e+02   -1.55791e+01    4.02081e-06

           Step           Time
      248390000   496780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30753e+03    2.24784e+04    1.58757e+04    1.34920e+03   -4.03048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81641e+03    1.50303e+05    4.74160e+05   -2.72190e+04   -3.50324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78995e+04   -2.83730e+06    5.30817e+05   -2.30649e+06    4.80682e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99274e+02   -2.12022e+02   -5.93022e+01    3.99129e-06

           Step           Time
      248395000   496790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11198e+03    2.25850e+04    1.61029e+04    1.47026e+03   -4.02017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98053e+03    1.50340e+05    4.76344e+05   -2.72909e+04   -3.50355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80402e+04   -2.83489e+06    5.27684e+05   -2.30720e+06    4.80786e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97508e+02   -2.13142e+02    7.01644e+01    3.91233e-06

           Step           Time
      248400000   496800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30717e+03    2.25857e+04    1.59938e+04    1.45852e+03   -4.02543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89516e+03    1.50571e+05    4.76437e+05   -2.72509e+04   -3.50520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80638e+04   -2.83616e+06    5.24746e+05   -2.31142e+06    4.80890e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.95852e+02   -2.12518e+02   -3.82059e+00    3.76865e-06

           Step           Time
      248405000   496810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.93097e+03    2.22943e+04    1.59135e+04    1.34697e+03   -4.06525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05671e+03    1.49958e+05    4.76164e+05   -2.72684e+04   -3.50344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77507e+04   -2.83636e+06    5.28435e+05   -2.30793e+06    4.80838e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97932e+02   -2.12792e+02    9.93724e+01    3.85253e-06

           Step           Time
      248410000   496820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.44901e+03    2.21426e+04    1.61519e+04    1.36037e+03   -3.96608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02227e+03    1.50169e+05    4.76866e+05   -2.72492e+04   -3.50560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78004e+04   -2.83686e+06    5.30294e+05   -2.30656e+06    4.80908e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98980e+02   -2.12492e+02    7.64582e+01    4.03726e-06

           Step           Time
      248415000   496830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04027e+03    2.28723e+04    1.59350e+04    1.30513e+03   -3.96896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89356e+03    1.50237e+05    4.75231e+05   -2.72392e+04   -3.50351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80090e+04   -2.83619e+06    5.28669e+05   -2.30752e+06    4.80996e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98064e+02   -2.12337e+02    3.65367e+00    3.85730e-06

           Step           Time
      248420000   496840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06852e+03    2.24771e+04    1.61037e+04    1.44958e+03   -3.87479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90844e+03    1.49946e+05    4.77121e+05   -2.71802e+04   -3.50419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80455e+04   -2.83512e+06    5.29363e+05   -2.30576e+06    4.81072e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98455e+02   -2.11420e+02    1.78781e+01    3.89984e-06

           Step           Time
      248425000   496850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.82671e+03    2.25633e+04    1.61902e+04    1.49454e+03   -4.05122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00125e+03    1.50387e+05    4.80045e+05   -2.72504e+04   -3.50808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79863e+04   -2.83589e+06    5.27755e+05   -2.30814e+06    4.81146e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97548e+02   -2.12512e+02    1.75713e+02    3.93600e-06

           Step           Time
      248430000   496860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11966e+03    2.29036e+04    1.62860e+04    1.26734e+03   -3.98153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90419e+03    1.50177e+05    4.72790e+05   -2.72043e+04   -3.49867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79486e+04   -2.83346e+06    5.27483e+05   -2.30597e+06    4.81199e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97395e+02   -2.11794e+02   -5.15840e+01    4.01629e-06

           Step           Time
      248435000   496870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22338e+03    2.21652e+04    1.61534e+04    1.42145e+03   -4.00585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01471e+03    1.50061e+05    4.75894e+05   -2.72172e+04   -3.50092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78690e+04   -2.83334e+06    5.27298e+05   -2.30604e+06    4.81259e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97290e+02   -2.11993e+02    5.11986e+01    3.90535e-06

           Step           Time
      248440000   496880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03533e+03    2.23407e+04    1.61268e+04    1.40873e+03   -4.07533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89302e+03    1.50037e+05    4.77028e+05   -2.72232e+04   -3.50812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78952e+04   -2.83965e+06    5.28223e+05   -2.31143e+06    4.81304e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97812e+02   -2.12087e+02   -1.00647e+01    4.07909e-06

           Step           Time
      248445000   496890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22133e+03    2.24248e+04    1.62385e+04    1.40276e+03   -4.03741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89421e+03    1.50275e+05    4.77485e+05   -2.72522e+04   -3.50754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79639e+04   -2.83792e+06    5.29462e+05   -2.30846e+06    4.81350e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98511e+02   -2.12539e+02    1.21307e-01    3.87062e-06

           Step           Time
      248450000   496900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96051e+03    2.18046e+04    1.62123e+04    1.39753e+03   -3.89351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89785e+03    1.50684e+05    4.76812e+05   -2.72097e+04   -3.50974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78565e+04   -2.84122e+06    5.27861e+05   -2.31336e+06    4.81372e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97608e+02   -2.11877e+02   -4.08491e+01    4.04451e-06

           Step           Time
      248455000   496910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32800e+03    2.28813e+04    1.59908e+04    1.36334e+03   -3.89695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92751e+03    1.50303e+05    4.74732e+05   -2.72329e+04   -3.49809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78412e+04   -2.83086e+06    5.28038e+05   -2.30282e+06    4.81502e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97708e+02   -2.12238e+02    2.27885e+01    3.84304e-06

           Step           Time
      248460000   496920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07837e+03    2.28667e+04    1.59297e+04    1.37199e+03   -3.92246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85298e+03    1.50330e+05    4.73627e+05   -2.72032e+04   -3.50069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79999e+04   -2.83476e+06    5.27876e+05   -2.30688e+06    4.81550e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97616e+02   -2.11776e+02   -4.47805e+01    3.93860e-06

           Step           Time
      248465000   496930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27794e+03    2.28155e+04    1.60981e+04    1.41555e+03   -3.97150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94552e+03    1.50308e+05    4.74607e+05   -2.72176e+04   -3.50091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79598e+04   -2.83367e+06    5.29791e+05   -2.30388e+06    4.81598e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98696e+02   -2.12001e+02    2.57294e+01    3.84913e-06

           Step           Time
      248470000   496940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23259e+03    2.26741e+04    1.59800e+04    1.40065e+03   -3.89643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11680e+03    1.49849e+05    4.77249e+05   -2.71966e+04   -3.50592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81338e+04   -2.83638e+06    5.28550e+05   -2.30783e+06    4.81682e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97996e+02   -2.11674e+02    4.32140e+01    3.93416e-06

           Step           Time
      248475000   496950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12609e+03    2.27026e+04    1.59360e+04    1.36756e+03   -3.90643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85422e+03    1.50236e+05    4.78693e+05   -2.71831e+04   -3.50864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81058e+04   -2.83771e+06    5.29836e+05   -2.30787e+06    4.81694e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98722e+02   -2.11463e+02    1.33515e+01    3.81008e-06

           Step           Time
      248480000   496960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43273e+03    2.29903e+04    1.60567e+04    1.36415e+03   -3.93105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97714e+03    1.49853e+05    4.78142e+05   -2.71873e+04   -3.50391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80469e+04   -2.83316e+06    5.32222e+05   -2.30094e+06    4.81799e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.00067e+02   -2.11530e+02    3.54408e+01    3.99087e-06

           Step           Time
      248485000   496970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47439e+03    2.29451e+04    1.59408e+04    1.40353e+03   -3.85862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87622e+03    1.49787e+05    4.77262e+05   -2.72334e+04   -3.50366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81762e+04   -2.83388e+06    5.28429e+05   -2.30545e+06    4.81839e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97928e+02   -2.12247e+02    6.29611e+01    3.98608e-06

           Step           Time
      248490000   496980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96270e+03    2.28155e+04    1.61989e+04    1.35254e+03   -4.04670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01808e+03    1.49860e+05    4.77383e+05   -2.72154e+04   -3.50752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82582e+04   -2.83793e+06    5.29260e+05   -2.30867e+06    4.81836e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98397e+02   -2.11965e+02    4.24118e+01    3.88247e-06

           Step           Time
      248495000   496990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99784e+03    2.26639e+04    1.61011e+04    1.34086e+03   -3.91772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89300e+03    1.49546e+05    4.73635e+05   -2.71944e+04   -3.49821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79248e+04   -2.83322e+06    5.27576e+05   -2.30565e+06    4.81846e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97448e+02   -2.11640e+02   -4.19737e+01    3.87574e-06

           Step           Time
      248500000   497000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20108e+03    2.26239e+04    1.59988e+04    1.39137e+03   -3.92731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96640e+03    1.49638e+05    4.76279e+05   -2.72755e+04   -3.50580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81027e+04   -2.83780e+06    5.27832e+05   -2.30996e+06    4.81967e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97592e+02   -2.12903e+02    1.30885e+02    3.88710e-06

           Step           Time
      248505000   497010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22734e+03    2.27703e+04    1.60488e+04    1.36553e+03   -3.86934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98575e+03    1.49586e+05    4.75082e+05   -2.72748e+04   -3.50121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80608e+04   -2.83423e+06    5.29897e+05   -2.30433e+06    4.82045e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98756e+02   -2.12891e+02    4.07323e+01    3.95616e-06

           Step           Time
      248510000   497020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15084e+03    2.26606e+04    1.59937e+04    1.39975e+03   -3.98574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01271e+03    1.49826e+05    4.74202e+05   -2.71843e+04   -3.50019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79277e+04   -2.83419e+06    5.28886e+05   -2.30530e+06    4.82026e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98186e+02   -2.11482e+02    1.36021e+01    3.80943e-06

           Step           Time
      248515000   497030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06504e+03    2.26872e+04    1.59951e+04    1.41889e+03   -3.93559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.72443e+03    1.50008e+05    4.75291e+05   -2.72483e+04   -3.50594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79024e+04   -2.83903e+06    5.27396e+05   -2.31164e+06    4.82123e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97346e+02   -2.12479e+02   -3.97733e+01    3.87117e-06

           Step           Time
      248520000   497040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10528e+03    2.28815e+04    1.58914e+04    1.30063e+03   -3.87627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.77169e+03    1.49952e+05    4.75184e+05   -2.72631e+04   -3.50499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77047e+04   -2.83834e+06    5.26498e+05   -2.31184e+06    4.82128e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96839e+02   -2.12709e+02   -5.84289e+01    3.89565e-06

           Step           Time
      248525000   497050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06633e+03    2.24755e+04    1.59874e+04    1.33976e+03   -4.03538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03123e+03    1.50304e+05    4.75485e+05   -2.72047e+04   -3.50318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80142e+04   -2.83572e+06    5.28778e+05   -2.30694e+06    4.82204e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98125e+02   -2.11800e+02    7.92973e+00    3.86334e-06

           Step           Time
      248530000   497060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29269e+03    2.27657e+04    1.59273e+04    1.36021e+03   -3.90737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94295e+03    1.49974e+05    4.72345e+05   -2.71884e+04   -3.50044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79391e+04   -2.83599e+06    5.28406e+05   -2.30759e+06    4.82243e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97915e+02   -2.11547e+02   -1.03129e+02    4.03342e-06

           Step           Time
      248535000   497070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20800e+03    2.28623e+04    1.60038e+04    1.39234e+03   -3.96036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98941e+03    1.50298e+05    4.74305e+05   -2.71934e+04   -3.49863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81132e+04   -2.83161e+06    5.30441e+05   -2.30117e+06    4.82318e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99063e+02   -2.11625e+02    3.00374e+01    3.92831e-06

           Step           Time
      248540000   497080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34378e+03    2.23101e+04    1.59153e+04    1.34039e+03   -3.95744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97476e+03    1.50684e+05    4.79498e+05   -2.72516e+04   -3.50811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81401e+04   -2.83611e+06    5.28344e+05   -2.30776e+06    4.82370e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97880e+02   -2.12529e+02    1.36835e+02    3.91655e-06

           Step           Time
      248545000   497090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.86086e+03    2.27949e+04    1.58952e+04    1.36783e+03   -3.98159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97608e+03    1.50665e+05    4.76384e+05   -2.72433e+04   -3.50459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77056e+04   -2.83616e+06    5.29562e+05   -2.30660e+06    4.82412e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98567e+02   -2.12400e+02    6.36652e+01    3.85785e-06

           Step           Time
      248550000   497100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.81703e+03    2.28360e+04    1.60723e+04    1.48160e+03   -3.99029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.05773e+03    1.50140e+05    4.75982e+05   -2.72367e+04   -3.50300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80494e+04   -2.83479e+06    5.28497e+05   -2.30630e+06    4.82456e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97966e+02   -2.12298e+02    8.01910e+01    3.92476e-06

           Step           Time
      248555000   497110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21567e+03    2.27780e+04    1.59680e+04    1.30017e+03   -4.02965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93785e+03    1.50001e+05    4.75906e+05   -2.72495e+04   -3.50638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80729e+04   -2.83848e+06    5.29265e+05   -2.30922e+06    4.82526e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98399e+02   -2.12496e+02   -1.73011e+01    3.88210e-06

           Step           Time
      248560000   497120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.95322e+03    2.21658e+04    1.59704e+04    1.36698e+03   -3.96634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07984e+03    1.50877e+05    4.73971e+05   -2.72422e+04   -3.50175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80963e+04   -2.83548e+06    5.28542e+05   -2.30694e+06    4.82554e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97992e+02   -2.12384e+02    9.10331e+00    3.98383e-06

           Step           Time
      248565000   497130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04262e+03    2.28269e+04    1.60894e+04    1.42148e+03   -3.85237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91993e+03    1.49830e+05    4.72990e+05   -2.71697e+04   -3.50094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79114e+04   -2.83593e+06    5.28264e+05   -2.30767e+06    4.82600e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97835e+02   -2.11256e+02   -1.09369e+02    4.06641e-06

           Step           Time
      248570000   497140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32699e+03    2.29644e+04    1.58996e+04    1.36236e+03   -3.88728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82502e+03    1.50058e+05    4.74695e+05   -2.72731e+04   -3.50362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80771e+04   -2.83657e+06    5.28748e+05   -2.30782e+06    4.82648e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98108e+02   -2.12865e+02   -1.96563e+01    3.85297e-06

           Step           Time
      248575000   497150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03296e+03    2.29613e+04    1.60408e+04    1.42105e+03   -3.95486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91456e+03    1.49846e+05    4.76135e+05   -2.71978e+04   -3.50334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80957e+04   -2.83504e+06    5.28113e+05   -2.30693e+06    4.82729e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97750e+02   -2.11693e+02   -1.10275e+01    3.98669e-06

           Step           Time
      248580000   497160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16967e+03    2.26778e+04    1.59985e+04    1.31257e+03   -3.91219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02412e+03    1.50128e+05    4.77662e+05   -2.72560e+04   -3.50561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79761e+04   -2.83583e+06    5.27994e+05   -2.30784e+06    4.82774e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97683e+02   -2.12598e+02    8.59684e+01    3.97862e-06

           Step           Time
      248585000   497170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12934e+03    2.26670e+04    1.59180e+04    1.37019e+03   -3.91948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94856e+03    1.49838e+05    4.78377e+05   -2.72290e+04   -3.50686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79335e+04   -2.83682e+06    5.27773e+05   -2.30905e+06    4.82826e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97558e+02   -2.12178e+02    6.95829e+01    3.85590e-06

           Step           Time
      248590000   497180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.52976e+03    2.26015e+04    1.61284e+04    1.54633e+03   -3.97570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85171e+03    1.50263e+05    4.73085e+05   -2.72410e+04   -3.49867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81296e+04   -2.83275e+06    5.30298e+05   -2.30246e+06    4.82878e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98982e+02   -2.12365e+02   -1.17893e+01    3.96972e-06

           Step           Time
      248595000   497190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00452e+03    2.26801e+04    1.60278e+04    1.50191e+03   -3.78915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95937e+03    1.50338e+05    4.74717e+05   -2.72346e+04   -3.50119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78535e+04   -2.83413e+06    5.27371e+05   -2.30676e+06    4.82966e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97332e+02   -2.12265e+02    3.56625e+01    3.92018e-06

           Step           Time
      248600000   497200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20761e+03    2.24832e+04    1.61048e+04    1.42078e+03   -3.96747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99010e+03    1.50341e+05    4.78487e+05   -2.72199e+04   -3.50539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80829e+04   -2.83446e+06    5.29254e+05   -2.30521e+06    4.83014e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98394e+02   -2.12037e+02    4.54845e+01    4.01131e-06

           Step           Time
      248605000   497210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16830e+03    2.30410e+04    1.60564e+04    1.32174e+03   -3.92752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91188e+03    1.50190e+05    4.76060e+05   -2.72490e+04   -3.50514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80102e+04   -2.83656e+06    5.29903e+05   -2.30666e+06    4.83097e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98759e+02   -2.12489e+02    5.43967e+01    3.84444e-06

Writing checkpoint, step 248606700 at Mon Aug 25 20:07:56 2025


           Step           Time
      248610000   497220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29865e+03    2.25619e+04    1.58822e+04    1.39730e+03   -3.85537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82484e+03    1.50220e+05    4.74252e+05   -2.72099e+04   -3.49944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79497e+04   -2.83312e+06    5.29877e+05   -2.30324e+06    4.83132e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98745e+02   -2.11880e+02   -2.14995e+01    3.91572e-06

           Step           Time
      248615000   497230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21450e+03    2.29388e+04    1.58759e+04    1.37231e+03   -3.86288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82450e+03    1.49776e+05    4.73276e+05   -2.72136e+04   -3.49842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80699e+04   -2.83315e+06    5.28776e+05   -2.30438e+06    4.83214e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98124e+02   -2.11938e+02   -6.64280e+01    3.87256e-06

           Step           Time
      248620000   497240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07333e+03    2.25502e+04    1.60302e+04    1.40684e+03   -3.84584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97613e+03    1.49681e+05    4.73953e+05   -2.72694e+04   -3.50235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79172e+04   -2.83687e+06    5.28010e+05   -2.30886e+06    4.83260e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97692e+02   -2.12808e+02    1.66069e+01    3.84144e-06

           Step           Time
      248625000   497250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00026e+03    2.23076e+04    1.59653e+04    1.37968e+03   -3.81454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85943e+03    1.50078e+05    4.72349e+05   -2.71259e+04   -3.50184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79102e+04   -2.83794e+06    5.29584e+05   -2.30835e+06    4.83252e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98579e+02   -2.10576e+02   -1.15693e+02    3.93082e-06

           Step           Time
      248630000   497260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.93066e+03    2.26621e+04    1.59482e+04    1.29952e+03   -3.93645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87142e+03    1.50136e+05    4.75056e+05   -2.72499e+04   -3.50312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81338e+04   -2.83627e+06    5.28064e+05   -2.30820e+06    4.83345e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97722e+02   -2.12503e+02    2.24478e+01    3.93431e-06

           Step           Time
      248635000   497270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21565e+03    2.26960e+04    1.60767e+04    1.31909e+03   -3.85157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04078e+03    1.50132e+05    4.70085e+05   -2.72076e+04   -3.49534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80883e+04   -2.83275e+06    5.30391e+05   -2.30236e+06    4.83400e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99034e+02   -2.11845e+02   -8.02567e+01    3.93048e-06

           Step           Time
      248640000   497280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00363e+03    2.24191e+04    1.59568e+04    1.39317e+03   -3.94502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00567e+03    1.50088e+05    4.78660e+05   -2.72405e+04   -3.50831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81514e+04   -2.83782e+06    5.28619e+05   -2.30920e+06    4.83462e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98036e+02   -2.12356e+02    1.11597e+02    3.83840e-06

           Step           Time
      248645000   497290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.84491e+03    2.28593e+04    1.58343e+04    1.34520e+03   -3.88890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96750e+03    1.49787e+05    4.78243e+05   -2.72203e+04   -3.50922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81569e+04   -2.83930e+06    5.27718e+05   -2.31158e+06    4.83533e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97527e+02   -2.12043e+02    2.68530e+01    3.78601e-06

           Step           Time
      248650000   497300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19394e+03    2.28504e+04    1.60417e+04    1.38594e+03   -3.79480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07069e+03    1.49708e+05    4.78902e+05   -2.72268e+04   -3.50595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80738e+04   -2.83475e+06    5.28483e+05   -2.30626e+06    4.83620e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97959e+02   -2.12144e+02    1.33299e+02    3.89661e-06

           Step           Time
      248655000   497310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14017e+03    2.25978e+04    1.59443e+04    1.28859e+03   -3.91508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82321e+03    1.49566e+05    4.73927e+05   -2.72030e+04   -3.50273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79445e+04   -2.83761e+06    5.27297e+05   -2.31032e+06    4.83654e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97290e+02   -2.11773e+02   -8.36039e+01    3.91542e-06

           Step           Time
      248660000   497320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.87426e+03    2.25338e+04    1.60283e+04    1.31711e+03   -3.82694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99166e+03    1.50175e+05    4.74776e+05   -2.71997e+04   -3.50624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78388e+04   -2.83973e+06    5.26025e+05   -2.31371e+06    4.83695e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96573e+02   -2.11722e+02   -2.51266e+01    4.02026e-06

           Step           Time
      248665000   497330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27921e+03    2.27227e+04    1.58647e+04    1.35208e+03   -3.90608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99011e+03    1.49838e+05    4.74480e+05   -2.71780e+04   -3.50211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82396e+04   -2.83543e+06    5.27881e+05   -2.30755e+06    4.83750e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97619e+02   -2.11384e+02   -6.97510e+01    3.84782e-06

           Step           Time
      248670000   497340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08985e+03    2.22802e+04    1.59822e+04    1.49715e+03   -3.69716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06133e+03    1.49861e+05    4.76225e+05   -2.72377e+04   -3.50498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80726e+04   -2.83685e+06    5.28412e+05   -2.30844e+06    4.83768e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97919e+02   -2.12314e+02    6.28812e+01    3.92385e-06

           Step           Time
      248675000   497350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98022e+03    2.24373e+04    1.58843e+04    1.38356e+03   -3.83081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00532e+03    1.50158e+05    4.71732e+05   -2.71754e+04   -3.49933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80271e+04   -2.83573e+06    5.27727e+05   -2.30800e+06    4.83813e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97532e+02   -2.11344e+02   -1.18764e+02    3.91176e-06

           Step           Time
      248680000   497360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17541e+03    2.25987e+04    1.60960e+04    1.41519e+03   -3.74544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01913e+03    1.50056e+05    4.75656e+05   -2.72546e+04   -3.50215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82292e+04   -2.83391e+06    5.30190e+05   -2.30372e+06    4.83868e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98921e+02   -2.12576e+02    3.63316e+01    4.03637e-06

           Step           Time
      248685000   497370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.94098e+03    2.25886e+04    1.59980e+04    1.33775e+03   -3.80616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99260e+03    1.50126e+05    4.75661e+05   -2.71993e+04   -3.50215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79999e+04   -2.83451e+06    5.28859e+05   -2.30565e+06    4.83959e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98171e+02   -2.11716e+02    3.94668e+01    3.90164e-06

           Step           Time
      248690000   497380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29755e+03    2.28085e+04    1.59171e+04    1.42128e+03   -3.86881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84371e+03    1.49875e+05    4.73557e+05   -2.71784e+04   -3.49929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80631e+04   -2.83355e+06    5.27094e+05   -2.30646e+06    4.83972e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97176e+02   -2.11391e+02   -7.72651e+01    3.94412e-06

           Step           Time
      248695000   497390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20879e+03    2.26393e+04    1.61964e+04    1.41616e+03   -3.91793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07653e+03    1.49767e+05    4.75567e+05   -2.72065e+04   -3.50260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80599e+04   -2.83479e+06    5.27686e+05   -2.30711e+06    4.84043e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97510e+02   -2.11828e+02    1.73070e+01    3.92742e-06

           Step           Time
      248700000   497400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14093e+03    2.23962e+04    1.58899e+04    1.32119e+03   -3.85689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90378e+03    1.50355e+05    4.75793e+05   -2.71935e+04   -3.50344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78702e+04   -2.83582e+06    5.28838e+05   -2.30698e+06    4.84092e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98159e+02   -2.11625e+02   -5.58012e+01    3.93654e-06

           Step           Time
      248705000   497410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17190e+03    2.29819e+04    1.59800e+04    1.36238e+03   -3.86483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88608e+03    1.50491e+05    4.74154e+05   -2.71936e+04   -3.50060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79796e+04   -2.83365e+06    5.25988e+05   -2.30767e+06    4.84179e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96552e+02   -2.11627e+02   -3.10927e+01    3.91417e-06

           Step           Time
      248710000   497420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26103e+03    2.24344e+04    1.61708e+04    1.31056e+03   -3.97398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92392e+03    1.50214e+05    4.76012e+05   -2.72736e+04   -3.50311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79940e+04   -2.83504e+06    5.30928e+05   -2.30411e+06    4.84231e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99337e+02   -2.12872e+02    5.90887e+01    3.98794e-06

           Step           Time
      248715000   497430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30675e+03    2.23056e+04    1.60004e+04    1.40742e+03   -3.78945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92995e+03    1.50006e+05    4.73479e+05   -2.72365e+04   -3.49923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79652e+04   -2.83386e+06    5.27791e+05   -2.30606e+06    4.84294e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97569e+02   -2.12294e+02   -5.94880e+01    3.88956e-06

           Step           Time
      248720000   497440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02721e+03    2.27714e+04    1.60355e+04    1.38572e+03   -3.81133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89775e+03    1.49733e+05    4.71108e+05   -2.72032e+04   -3.49911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78043e+04   -2.83636e+06    5.27880e+05   -2.30848e+06    4.84320e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97619e+02   -2.11777e+02   -6.51181e+01    3.85969e-06

           Step           Time
      248725000   497450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.87697e+03    2.31499e+04    1.62775e+04    1.40882e+03   -3.78097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92574e+03    1.50241e+05    4.73461e+05   -2.71932e+04   -3.49899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79602e+04   -2.83267e+06    5.30737e+05   -2.30193e+06    4.84362e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99230e+02   -2.11621e+02   -2.74876e+01    3.95027e-06

           Step           Time
      248730000   497460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31953e+03    2.29529e+04    1.60067e+04    1.44853e+03   -3.81086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84068e+03    1.50086e+05    4.73546e+05   -2.72278e+04   -3.50089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78543e+04   -2.83488e+06    5.30295e+05   -2.30458e+06    4.84439e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98980e+02   -2.12160e+02   -2.32914e+01    3.90649e-06

           Step           Time
      248735000   497470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99430e+03    2.27341e+04    1.59908e+04    1.26048e+03   -3.76929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92478e+03    1.50011e+05    4.74996e+05   -2.72599e+04   -3.50410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79375e+04   -2.83728e+06    5.28031e+05   -2.30924e+06    4.84463e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97704e+02   -2.12660e+02   -9.40888e+00    3.88297e-06

           Step           Time
      248740000   497480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.35982e+03    2.27378e+04    1.59087e+04    1.41550e+03   -3.95630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87230e+03    1.49986e+05    4.74400e+05   -2.72150e+04   -3.50303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79108e+04   -2.83661e+06    5.29800e+05   -2.30681e+06    4.84512e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98701e+02   -2.11960e+02   -3.71780e+01    3.92571e-06

           Step           Time
      248745000   497490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46655e+03    2.34042e+04    1.59512e+04    1.33786e+03   -3.81278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87489e+03    1.49894e+05    4.75386e+05   -2.72523e+04   -3.50081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80457e+04   -2.83252e+06    5.32686e+05   -2.29983e+06    4.84639e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.00328e+02   -2.12541e+02    3.23594e+01    3.87952e-06

           Step           Time
      248750000   497500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97459e+03    2.26592e+04    1.58640e+04    1.32041e+03   -3.77157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85792e+03    1.49899e+05    4.73746e+05   -2.72366e+04   -3.50234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81068e+04   -2.83692e+06    5.29904e+05   -2.30702e+06    4.84626e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98760e+02   -2.12295e+02   -9.40746e+00    3.93394e-06

           Step           Time
      248755000   497510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26093e+03    2.22197e+04    1.59099e+04    1.36869e+03   -3.84650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96729e+03    1.50155e+05    4.73001e+05   -2.71747e+04   -3.50121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81332e+04   -2.83621e+06    5.25504e+05   -2.31071e+06    4.84725e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96279e+02   -2.11334e+02   -1.12120e+02    3.92279e-06

           Step           Time
      248760000   497520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.87634e+03    2.24406e+04    1.60122e+04    1.33335e+03   -3.83777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04842e+03    1.50147e+05    4.73715e+05   -2.71679e+04   -3.50099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80585e+04   -2.83537e+06    5.29086e+05   -2.30628e+06    4.84744e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98299e+02   -2.11228e+02   -1.38207e+01    3.85972e-06

           Step           Time
      248765000   497530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27213e+03    2.22783e+04    1.57515e+04    1.33426e+03   -3.85684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79822e+03    1.50323e+05    4.76807e+05   -2.72223e+04   -3.50577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80555e+04   -2.83723e+06    5.29964e+05   -2.30727e+06    4.84816e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98794e+02   -2.12073e+02    4.17176e+00    3.86233e-06

           Step           Time
      248770000   497540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18474e+03    2.28538e+04    1.58426e+04    1.38569e+03   -3.77145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86401e+03    1.49965e+05    4.74219e+05   -2.72268e+04   -3.50124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80959e+04   -2.83483e+06    5.30134e+05   -2.30470e+06    4.84912e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98890e+02   -2.12144e+02   -2.75396e+01    3.88297e-06

           Step           Time
      248775000   497550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00197e+03    2.27384e+04    1.60341e+04    1.27839e+03   -3.86204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97275e+03    1.50184e+05    4.77013e+05   -2.72569e+04   -3.50476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79596e+04   -2.83570e+06    5.28894e+05   -2.30680e+06    4.84958e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98190e+02   -2.12612e+02    9.16009e+01    3.88806e-06

           Step           Time
      248780000   497560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18184e+03    2.24626e+04    1.62019e+04    1.40665e+03   -3.92618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92449e+03    1.49625e+05    4.74411e+05   -2.72275e+04   -3.49639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81229e+04   -2.83021e+06    5.27937e+05   -2.30228e+06    4.84990e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97651e+02   -2.12155e+02    5.49745e+01    3.93404e-06

           Step           Time
      248785000   497570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14902e+03    2.26673e+04    1.59616e+04    1.36955e+03   -3.68197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88125e+03    1.50388e+05    4.78348e+05   -2.71914e+04   -3.50423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80946e+04   -2.83325e+06    5.28362e+05   -2.30488e+06    4.85097e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97891e+02   -2.11593e+02    7.28634e+01    4.07817e-06

           Step           Time
      248790000   497580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09345e+03    2.29513e+04    1.59364e+04    1.35843e+03   -3.87480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82369e+03    1.49836e+05    4.75654e+05   -2.71942e+04   -3.50122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79139e+04   -2.83372e+06    5.27959e+05   -2.30576e+06    4.85124e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97663e+02   -2.11636e+02    4.83300e+01    3.87188e-06

           Step           Time
      248795000   497590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28315e+03    2.24716e+04    1.58875e+04    1.35146e+03   -3.75947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96565e+03    1.49939e+05    4.75658e+05   -2.71870e+04   -3.50387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80269e+04   -2.83623e+06    5.28996e+05   -2.30724e+06    4.85180e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98248e+02   -2.11524e+02   -1.13754e+01    3.90394e-06

           Step           Time
      248800000   497600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06738e+03    2.25933e+04    1.59272e+04    1.37616e+03   -3.83581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92442e+03    1.49412e+05    4.74139e+05   -2.71815e+04   -3.50182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78921e+04   -2.83651e+06    5.27576e+05   -2.30894e+06    4.85210e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97447e+02   -2.11438e+02   -8.95251e+01    4.00336e-06

           Step           Time
      248805000   497610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34643e+03    2.26952e+04    1.59598e+04    1.34430e+03   -3.91753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92835e+03    1.49652e+05    4.74999e+05   -2.71989e+04   -3.50022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79864e+04   -2.83343e+06    5.26355e+05   -2.30707e+06    4.85359e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96759e+02   -2.11710e+02   -3.24163e+01    3.97378e-06

           Step           Time
      248810000   497620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.46293e+03    2.27968e+04    1.59435e+04    1.33936e+03   -3.84880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.77193e+03    1.50187e+05    4.74554e+05   -2.72288e+04   -3.50069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81475e+04   -2.83357e+06    5.29272e+05   -2.30430e+06    4.85398e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98403e+02   -2.12175e+02   -2.46815e+01    3.91029e-06

           Step           Time
      248815000   497630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99622e+03    2.27678e+04    1.60985e+04    1.34813e+03   -4.00248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80180e+03    1.50014e+05    4.75026e+05   -2.72688e+04   -3.50209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80649e+04   -2.83524e+06    5.27888e+05   -2.30735e+06    4.85444e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97623e+02   -2.12798e+02    5.51156e+01    3.80784e-06

           Step           Time
      248820000   497640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97798e+03    2.31605e+04    1.62160e+04    1.41600e+03   -3.96443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08725e+03    1.49674e+05    4.74951e+05   -2.72252e+04   -3.50005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81945e+04   -2.83257e+06    5.29152e+05   -2.30341e+06    4.85541e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98336e+02   -2.12119e+02    1.16072e+02    3.84805e-06

           Step           Time
      248825000   497650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27444e+03    2.21882e+04    1.58775e+04    1.23686e+03   -3.79562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95818e+03    1.50257e+05    4.71621e+05   -2.72077e+04   -3.49932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79157e+04   -2.83599e+06    5.27192e+05   -2.30880e+06    4.85505e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97231e+02   -2.11847e+02   -1.40638e+02    3.83630e-06

           Step           Time
      248830000   497660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05738e+03    2.27909e+04    1.59801e+04    1.44288e+03   -3.95005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99224e+03    1.49950e+05    4.74357e+05   -2.72423e+04   -3.50016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80022e+04   -2.83378e+06    5.29034e+05   -2.30475e+06    4.85590e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98269e+02   -2.12385e+02   -1.14570e+00    3.95575e-06

           Step           Time
      248835000   497670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12633e+03    2.23312e+04    1.59294e+04    1.33470e+03   -3.82777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87393e+03    1.50138e+05    4.74412e+05   -2.72371e+04   -3.50208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82635e+04   -2.83573e+06    5.26821e+05   -2.30891e+06    4.85623e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97022e+02   -2.12303e+02   -6.60132e+01    3.80129e-06

           Step           Time
      248840000   497680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23670e+03    2.24610e+04    1.60897e+04    1.37059e+03   -4.00717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85182e+03    1.50088e+05    4.74244e+05   -2.72546e+04   -3.50143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80799e+04   -2.83527e+06    5.28866e+05   -2.30640e+06    4.85732e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98174e+02   -2.12577e+02   -2.69951e+01    3.89191e-06

           Step           Time
      248845000   497690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13370e+03    2.29140e+04    1.58101e+04    1.37757e+03   -3.84457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89983e+03    1.50025e+05    4.72801e+05   -2.72534e+04   -3.49999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79578e+04   -2.83517e+06    5.27952e+05   -2.30721e+06    4.85816e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97659e+02   -2.12557e+02   -4.33402e+01    3.90243e-06

           Step           Time
      248850000   497700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.47702e+03    2.30333e+04    1.58670e+04    1.34991e+03   -3.91563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81191e+03    1.49555e+05    4.72827e+05   -2.72414e+04   -3.49986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81824e+04   -2.83491e+06    5.28388e+05   -2.30652e+06    4.85796e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97905e+02   -2.12371e+02   -5.83746e+01    3.81414e-06

           Step           Time
      248855000   497710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08747e+03    2.27312e+04    1.60400e+04    1.29789e+03   -3.87023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.08553e+03    1.50050e+05    4.76552e+05   -2.72266e+04   -3.50352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80721e+04   -2.83470e+06    5.29576e+05   -2.30513e+06    4.85876e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98575e+02   -2.12140e+02    7.32654e+01    3.98636e-06

           Step           Time
      248860000   497720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98902e+03    2.26324e+04    1.60460e+04    1.31329e+03   -3.97992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87883e+03    1.49990e+05    4.73019e+05   -2.72057e+04   -3.50186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80597e+04   -2.83712e+06    5.29535e+05   -2.30759e+06    4.85853e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98552e+02   -2.11816e+02   -4.17310e+01    3.77183e-06

           Step           Time
      248865000   497730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05027e+03    2.27499e+04    1.59182e+04    1.37327e+03   -3.91311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.04171e+03    1.49883e+05    4.73615e+05   -2.72193e+04   -3.49885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79963e+04   -2.83336e+06    5.29228e+05   -2.30413e+06    4.85977e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98379e+02   -2.12027e+02    1.17095e+01    3.99906e-06

           Step           Time
      248870000   497740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19466e+03    2.28079e+04    1.60546e+04    1.41352e+03   -4.04506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93856e+03    1.49555e+05    4.74827e+05   -2.72280e+04   -3.49978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80922e+04   -2.83317e+06    5.28362e+05   -2.30481e+06    4.86035e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97890e+02   -2.12162e+02    4.17852e+01    3.81403e-06

           Step           Time
      248875000   497750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23478e+03    2.26186e+04    1.59188e+04    1.34249e+03   -3.92170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87511e+03    1.49510e+05    4.77103e+05   -2.72237e+04   -3.50496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80528e+04   -2.83645e+06    5.30051e+05   -2.30640e+06    4.86048e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98843e+02   -2.12095e+02    2.68088e+01    3.92347e-06

           Step           Time
      248880000   497760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42517e+03    2.28950e+04    1.60951e+04    1.35105e+03   -3.87932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93215e+03    1.49649e+05    4.77494e+05   -2.72211e+04   -3.50406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78079e+04   -2.83451e+06    5.29529e+05   -2.30498e+06    4.86122e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98549e+02   -2.12055e+02    2.29926e+01    3.74361e-06

           Step           Time
      248885000   497770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.80704e+03    2.25427e+04    1.58573e+04    1.40415e+03   -3.84458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97629e+03    1.50281e+05    4.75721e+05   -2.72413e+04   -3.50740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78146e+04   -2.84008e+06    5.28146e+05   -2.31193e+06    4.86221e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97769e+02   -2.12369e+02    1.89184e+01    3.77612e-06

           Step           Time
      248890000   497780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42551e+03    2.27173e+04    1.58388e+04    1.34805e+03   -3.85638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92144e+03    1.49580e+05    4.74247e+05   -2.71951e+04   -3.49909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78850e+04   -2.83318e+06    5.31593e+05   -2.30159e+06    4.86220e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99712e+02   -2.11650e+02   -3.38815e+01    4.01051e-06

           Step           Time
      248895000   497790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16979e+03    2.24936e+04    1.60975e+04    1.42376e+03   -3.93531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89418e+03    1.50137e+05    4.75745e+05   -2.72937e+04   -3.50288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80119e+04   -2.83514e+06    5.28825e+05   -2.30632e+06    4.86286e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98152e+02   -2.13187e+02    6.02087e+01    3.90424e-06

           Step           Time
      248900000   497800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99840e+03    2.31225e+04    1.60696e+04    1.37064e+03   -3.89501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06290e+03    1.49797e+05    4.72951e+05   -2.72162e+04   -3.49771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82427e+04   -2.83221e+06    5.31474e+05   -2.30073e+06    4.86329e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99645e+02   -2.11979e+02   -1.46852e+01    3.86102e-06

           Step           Time
      248905000   497810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30689e+03    2.24547e+04    1.59203e+04    1.34962e+03   -3.95121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.74415e+03    1.49788e+05    4.74310e+05   -2.72557e+04   -3.50422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80317e+04   -2.83852e+06    5.27638e+05   -2.31088e+06    4.86373e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97482e+02   -2.12594e+02   -6.36768e+01    3.99403e-06

           Step           Time
      248910000   497820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11689e+03    2.26769e+04    1.59351e+04    1.45816e+03   -3.98724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94070e+03    1.49688e+05    4.73803e+05   -2.72529e+04   -3.50304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79085e+04   -2.83776e+06    5.29278e+05   -2.30848e+06    4.86429e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98407e+02   -2.12551e+02   -2.87497e+01    3.88122e-06

           Step           Time
      248915000   497830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.90858e+03    2.23257e+04    1.60801e+04    1.38187e+03   -3.91909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89317e+03    1.50646e+05    4.77170e+05   -2.72741e+04   -3.50737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80756e+04   -2.83808e+06    5.28413e+05   -2.30967e+06    4.86470e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97919e+02   -2.12881e+02    2.47164e+01    3.87931e-06

           Step           Time
      248920000   497840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.95096e+03    2.29888e+04    1.60432e+04    1.31257e+03   -3.94115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91777e+03    1.49775e+05    4.74573e+05   -2.72407e+04   -3.50242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79680e+04   -2.83607e+06    5.27980e+05   -2.30809e+06    4.86527e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97675e+02   -2.12360e+02    2.47842e+01    3.84390e-06

           Step           Time
      248925000   497850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22013e+03    2.27296e+04    1.59575e+04    1.31116e+03   -3.92166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93031e+03    1.50046e+05    4.73673e+05   -2.72672e+04   -3.50414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78869e+04   -2.83857e+06    5.28178e+05   -2.31039e+06    4.86592e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97787e+02   -2.12773e+02   -1.12045e+01    3.85508e-06

           Step           Time
      248930000   497860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99466e+03    2.31159e+04    1.60395e+04    1.41242e+03   -3.99259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97272e+03    1.50129e+05    4.76135e+05   -2.72516e+04   -3.50327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77946e+04   -2.83493e+06    5.28977e+05   -2.30595e+06    4.86636e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98237e+02   -2.12529e+02    7.09552e+01    3.89929e-06

           Step           Time
      248935000   497870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16042e+03    2.22958e+04    1.60443e+04    1.28229e+03   -3.80241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00759e+03    1.50083e+05    4.77264e+05   -2.72112e+04   -3.50794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77769e+04   -2.83904e+06    5.29269e+05   -2.30977e+06    4.86650e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98402e+02   -2.11901e+02    1.97572e+01    3.87629e-06

           Step           Time
      248940000   497880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13207e+03    2.26920e+04    1.59146e+04    1.31641e+03   -3.76975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95146e+03    1.49731e+05    4.75863e+05   -2.72757e+04   -3.50299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77947e+04   -2.83564e+06    5.29004e+05   -2.30664e+06    4.86736e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98252e+02   -2.12905e+02    4.13501e+01    3.87798e-06

           Step           Time
      248945000   497890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16400e+03    2.28802e+04    1.59668e+04    1.30903e+03   -3.74867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07884e+03    1.50082e+05    4.75625e+05   -2.71906e+04   -3.50155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81692e+04   -2.83322e+06    5.28786e+05   -2.30443e+06    4.86796e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98130e+02   -2.11580e+02    3.75332e+01    3.88915e-06

           Step           Time
      248950000   497900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24898e+03    2.25554e+04    1.59180e+04    1.41290e+03   -3.80686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95618e+03    1.50102e+05    4.74049e+05   -2.71914e+04   -3.50142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79834e+04   -2.83519e+06    5.30183e+05   -2.30501e+06    4.86838e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98917e+02   -2.11592e+02   -6.32274e+01    3.99192e-06

           Step           Time
      248955000   497910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22913e+03    2.26221e+04    1.58999e+04    1.37177e+03   -3.77448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96819e+03    1.49894e+05    4.74813e+05   -2.72609e+04   -3.50115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80154e+04   -2.83438e+06    5.28995e+05   -2.30538e+06    4.86885e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98247e+02   -2.12674e+02    2.37199e+01    3.90287e-06

           Step           Time
      248960000   497920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02148e+03    2.28246e+04    1.59209e+04    1.34705e+03   -3.84843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95210e+03    1.49933e+05    4.75589e+05   -2.71477e+04   -3.50269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81601e+04   -2.83493e+06    5.28421e+05   -2.30651e+06    4.86951e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97924e+02   -2.10914e+02    6.76227e+00    3.88472e-06

           Step           Time
      248965000   497930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30222e+03    2.29920e+04    1.59771e+04    1.35829e+03   -3.77677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.12864e+03    1.49816e+05    4.80177e+05   -2.72111e+04   -3.50692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80541e+04   -2.83410e+06    5.29983e+05   -2.30412e+06    4.87042e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98804e+02   -2.11898e+02    1.64841e+02    3.84636e-06

           Step           Time
      248970000   497940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03185e+03    2.26903e+04    1.59777e+04    1.48431e+03   -3.85944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96886e+03    1.49758e+05    4.74246e+05   -2.72426e+04   -3.50395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79522e+04   -2.83794e+06    5.27744e+05   -2.31020e+06    4.87067e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97542e+02   -2.12390e+02   -3.26487e+00    3.78372e-06

Writing checkpoint, step 248973900 at Mon Aug 25 20:22:56 2025


           Step           Time
      248975000   497950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.42368e+03    2.25030e+04    1.60772e+04    1.44483e+03   -3.83875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95474e+03    1.49592e+05    4.75362e+05   -2.72631e+04   -3.50361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77321e+04   -2.83662e+06    5.28162e+05   -2.30846e+06    4.87132e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97778e+02   -2.12709e+02   -7.53552e+00    3.77988e-06

           Step           Time
      248980000   497960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27040e+03    2.29593e+04    1.59191e+04    1.46405e+03   -3.96945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90938e+03    1.49678e+05    4.76217e+05   -2.72610e+04   -3.50392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80047e+04   -2.83572e+06    5.31623e+05   -2.30410e+06    4.87145e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99729e+02   -2.12676e+02    2.99255e+01    3.99693e-06

           Step           Time
      248985000   497970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34210e+03    2.23176e+04    1.60150e+04    1.47654e+03   -3.95880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89828e+03    1.50105e+05    4.76784e+05   -2.72547e+04   -3.50590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78367e+04   -2.83734e+06    5.26112e+05   -2.31123e+06    4.87238e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96622e+02   -2.12578e+02    1.89524e+01    3.88727e-06

           Step           Time
      248990000   497980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29484e+03    2.24050e+04    1.55747e+04    1.31187e+03   -3.78538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88014e+03    1.49880e+05    4.76273e+05   -2.72006e+04   -3.50455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78112e+04   -2.83711e+06    5.29455e+05   -2.30765e+06    4.87306e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98507e+02   -2.11736e+02    8.52768e+00    3.85849e-06

           Step           Time
      248995000   497990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33701e+03    2.23003e+04    1.59929e+04    1.40367e+03   -3.86845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02933e+03    1.49620e+05    4.74047e+05   -2.71903e+04   -3.50453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78731e+04   -2.83898e+06    5.26698e+05   -2.31229e+06    4.87366e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96953e+02   -2.11576e+02   -7.18911e+01    3.89833e-06

           Step           Time
      249000000   498000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40287e+03    2.23247e+04    1.61253e+04    1.33936e+03   -3.93907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96701e+03    1.49829e+05    4.74386e+05   -2.72336e+04   -3.50362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78226e+04   -2.83760e+06    5.27864e+05   -2.30973e+06    4.87392e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97610e+02   -2.12250e+02   -3.88071e+01    3.92289e-06

           Step           Time
      249005000   498010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13603e+03    2.23315e+04    1.58169e+04    1.40908e+03   -3.84202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85853e+03    1.49480e+05    4.71312e+05   -2.72360e+04   -3.49811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78951e+04   -2.83595e+06    5.29022e+05   -2.30693e+06    4.87394e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98263e+02   -2.12286e+02   -1.00541e+02    4.06876e-06

           Step           Time
      249010000   498020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41652e+03    2.25609e+04    1.59366e+04    1.44524e+03   -3.80445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88061e+03    1.49528e+05    4.72689e+05   -2.71832e+04   -3.50014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78386e+04   -2.83583e+06    5.31000e+05   -2.30483e+06    4.87468e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99378e+02   -2.11465e+02   -7.93185e+01    3.77232e-06

           Step           Time
      249015000   498030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.86174e+03    2.26164e+04    1.59927e+04    1.34866e+03   -3.88015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96203e+03    1.49845e+05    4.74259e+05   -2.72187e+04   -3.50299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80430e+04   -2.83716e+06    5.27682e+05   -2.30948e+06    4.87491e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97507e+02   -2.12017e+02   -3.03739e+01    4.01070e-06

           Step           Time
      249020000   498040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22072e+03    2.27825e+04    1.58086e+04    1.31923e+03   -3.93156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92333e+03    1.49962e+05    4.75064e+05   -2.72333e+04   -3.50355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80237e+04   -2.83661e+06    5.30270e+05   -2.30634e+06    4.87585e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98966e+02   -2.12244e+02   -5.67399e+00    3.84705e-06

           Step           Time
      249025000   498050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98391e+03    2.27218e+04    1.59305e+04    1.43005e+03   -3.79132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93798e+03    1.49783e+05    4.73283e+05   -2.72540e+04   -3.50034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81171e+04   -2.83519e+06    5.28438e+05   -2.30676e+06    4.87642e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97934e+02   -2.12567e+02   -3.14082e+01    3.98537e-06

           Step           Time
      249030000   498060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.82781e+03    2.28263e+04    1.57419e+04    1.22691e+03   -3.87497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87785e+03    1.49701e+05    4.76588e+05   -2.72073e+04   -3.50392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82662e+04   -2.83595e+06    5.27725e+05   -2.30822e+06    4.87678e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97532e+02   -2.11839e+02    5.32769e+01    3.76052e-06

           Step           Time
      249035000   498070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.96115e+03    2.30000e+04    1.60235e+04    1.38033e+03   -3.75906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93395e+03    1.49620e+05    4.75546e+05   -2.72038e+04   -3.50231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80801e+04   -2.83473e+06    5.28652e+05   -2.30608e+06    4.87760e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98054e+02   -2.11786e+02    4.17873e+01    3.94671e-06

           Step           Time
      249040000   498080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25151e+03    2.27266e+04    1.61707e+04    1.42382e+03   -4.00044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79365e+03    1.49641e+05    4.75142e+05   -2.72805e+04   -3.50308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78942e+04   -2.83631e+06    5.28818e+05   -2.30750e+06    4.87795e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98148e+02   -2.12980e+02    9.54884e-01    3.93434e-06

           Step           Time
      249045000   498090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.84422e+03    2.27895e+04    1.58829e+04    1.35273e+03   -3.92829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96764e+03    1.49567e+05    4.74851e+05   -2.72052e+04   -3.50079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80464e+04   -2.83463e+06    5.30034e+05   -2.30459e+06    4.87826e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98833e+02   -2.11808e+02    7.37356e+00    3.90094e-06

           Step           Time
      249050000   498100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17188e+03    2.29662e+04    1.60009e+04    1.35234e+03   -3.88830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95365e+03    1.49068e+05    4.74001e+05   -2.72503e+04   -3.50117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78798e+04   -2.83592e+06    5.27551e+05   -2.30836e+06    4.87910e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97433e+02   -2.12509e+02    2.05654e+00    3.79366e-06

           Step           Time
      249055000   498110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16937e+03    2.29117e+04    1.60200e+04    1.34870e+03   -3.90132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80447e+03    1.49251e+05    4.73693e+05   -2.71946e+04   -3.49739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80703e+04   -2.83221e+06    5.29117e+05   -2.30310e+06    4.87941e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98316e+02   -2.11642e+02   -6.71175e+01    3.92580e-06

           Step           Time
      249060000   498120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01138e+03    2.30581e+04    1.60659e+04    1.36912e+03   -3.89194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90657e+03    1.49848e+05    4.78765e+05   -2.72347e+04   -3.50721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81164e+04   -2.83619e+06    5.30477e+05   -2.30571e+06    4.88004e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99083e+02   -2.12267e+02    7.47077e+01    3.94504e-06

           Step           Time
      249065000   498130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.67431e+03    2.28268e+04    1.57360e+04    1.43803e+03   -3.88064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95770e+03    1.50184e+05    4.75677e+05   -2.72352e+04   -3.50196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78253e+04   -2.83476e+06    5.27325e+05   -2.30743e+06    4.88041e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97306e+02   -2.12275e+02    7.82069e+01    3.99553e-06

           Step           Time
      249070000   498140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15411e+03    2.24221e+04    1.57730e+04    1.25878e+03   -3.86981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98546e+03    1.49936e+05    4.74670e+05   -2.72506e+04   -3.50294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80111e+04   -2.83685e+06    5.28353e+05   -2.30849e+06    4.88071e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97885e+02   -2.12513e+02    3.43531e+00    3.93287e-06

           Step           Time
      249075000   498150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00755e+03    2.28827e+04    1.59979e+04    1.34913e+03   -3.89858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00104e+03    1.49423e+05    4.72336e+05   -2.72235e+04   -3.50058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78712e+04   -2.83683e+06    5.27210e+05   -2.30962e+06    4.88134e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97241e+02   -2.12092e+02   -5.13530e+01    3.84699e-06

           Step           Time
      249080000   498160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30643e+03    2.30648e+04    1.59810e+04    1.35868e+03   -3.90638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.66427e+03    1.49439e+05    4.75579e+05   -2.71664e+04   -3.50160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80834e+04   -2.83419e+06    5.28714e+05   -2.30548e+06    4.88159e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98089e+02   -2.11205e+02   -6.30934e+01    3.94477e-06

           Step           Time
      249085000   498170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26801e+03    2.27453e+04    1.60361e+04    1.33257e+03   -3.89939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95304e+03    1.49463e+05    4.75392e+05   -2.72482e+04   -3.50079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81457e+04   -2.83360e+06    5.26936e+05   -2.30666e+06    4.88258e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97087e+02   -2.12477e+02    3.79239e+01    3.91080e-06

           Step           Time
      249090000   498180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.94158e+03    2.25074e+04    1.58139e+04    1.37506e+03   -3.89192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07917e+03    1.50352e+05    4.73676e+05   -2.72146e+04   -3.50109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81958e+04   -2.83526e+06    5.28236e+05   -2.30702e+06    4.88279e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97819e+02   -2.11953e+02    3.14278e+01    3.96865e-06

           Step           Time
      249095000   498190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28569e+03    2.28446e+04    1.59791e+04    1.33960e+03   -3.85626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83124e+03    1.49784e+05    4.75902e+05   -2.71953e+04   -3.50294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82525e+04   -2.83477e+06    5.29676e+05   -2.30510e+06    4.88332e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98631e+02   -2.11653e+02    3.31297e+00    3.97177e-06

           Step           Time
      249100000   498200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36126e+03    2.25891e+04    1.61044e+04    1.35406e+03   -3.85743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79540e+03    1.50027e+05    4.74589e+05   -2.72315e+04   -3.50138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79608e+04   -2.83468e+06    5.27874e+05   -2.30681e+06    4.88396e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97615e+02   -2.12217e+02   -2.83455e-01    3.96214e-06

           Step           Time
      249105000   498210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03397e+03    2.25263e+04    1.61544e+04    1.35356e+03   -3.95169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91225e+03    1.49779e+05    4.74870e+05   -2.72252e+04   -3.50438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79414e+04   -2.83799e+06    5.28520e+05   -2.30947e+06    4.88403e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97980e+02   -2.12118e+02   -2.89581e+01    3.95019e-06

           Step           Time
      249110000   498220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98768e+03    2.25376e+04    1.61186e+04    1.40344e+03   -4.03683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85865e+03    1.50006e+05    4.75334e+05   -2.71833e+04   -3.50481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81233e+04   -2.83766e+06    5.24001e+05   -2.31366e+06    4.88494e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.95431e+02   -2.11467e+02   -4.91728e+01    3.82544e-06

           Step           Time
      249115000   498230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41252e+03    2.25231e+04    1.59497e+04    1.41004e+03   -3.86072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93309e+03    1.49978e+05    4.78252e+05   -2.72039e+04   -3.50603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80014e+04   -2.83563e+06    5.28089e+05   -2.30754e+06    4.88540e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97737e+02   -2.11787e+02    6.45117e+01    3.87983e-06

           Step           Time
      249120000   498240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.80998e+03    2.29402e+04    1.60870e+04    1.37205e+03   -3.88989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92482e+03    1.50156e+05    4.74921e+05   -2.72607e+04   -3.49994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81357e+04   -2.83275e+06    5.30049e+05   -2.30270e+06    4.88572e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98842e+02   -2.12672e+02    7.40786e+01    3.97075e-06

           Step           Time
      249125000   498250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17334e+03    2.26105e+04    1.60778e+04    1.40622e+03   -3.86983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91220e+03    1.50068e+05    4.76498e+05   -2.72146e+04   -3.50395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80014e+04   -2.83529e+06    5.29074e+05   -2.30622e+06    4.88638e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98292e+02   -2.11954e+02    1.58460e+01    3.89032e-06

           Step           Time
      249130000   498260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04897e+03    2.26679e+04    1.60205e+04    1.41950e+03   -4.01550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92481e+03    1.49488e+05    4.72262e+05   -2.72115e+04   -3.49690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79413e+04   -2.83336e+06    5.27981e+05   -2.30538e+06    4.88630e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97676e+02   -2.11906e+02   -2.65322e+01    3.89060e-06

           Step           Time
      249135000   498270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13297e+03    2.25535e+04    1.59906e+04    1.33104e+03   -3.93209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92457e+03    1.49907e+05    4.74205e+05   -2.72444e+04   -3.50280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78239e+04   -2.83711e+06    5.28621e+05   -2.30849e+06    4.88728e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98036e+02   -2.12418e+02   -2.80130e+01    3.87187e-06

           Step           Time
      249140000   498280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12215e+03    2.24833e+04    1.60548e+04    1.41829e+03   -3.86112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90505e+03    1.49611e+05    4.79717e+05   -2.72418e+04   -3.50978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79483e+04   -2.83862e+06    5.31094e+05   -2.30753e+06    4.88768e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99431e+02   -2.12378e+02    1.03799e+02    3.91026e-06

           Step           Time
      249145000   498290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28609e+03    2.27713e+04    1.58729e+04    1.49880e+03   -3.91916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96546e+03    1.49519e+05    4.76392e+05   -2.72808e+04   -3.50291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79598e+04   -2.83485e+06    5.28948e+05   -2.30590e+06    4.88848e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98221e+02   -2.12985e+02    1.29122e+02    3.96564e-06

           Step           Time
      249150000   498300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.82340e+03    2.24323e+04    1.60322e+04    1.34405e+03   -3.85747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07690e+03    1.50219e+05    4.75628e+05   -2.71961e+04   -3.50681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79903e+04   -2.83932e+06    5.26001e+05   -2.31332e+06    4.88912e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96559e+02   -2.11666e+02   -2.82762e+00    3.97188e-06

           Step           Time
      249155000   498310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27128e+03    2.26244e+04    1.58093e+04    1.31073e+03   -3.89762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.83766e+03    1.49253e+05    4.74424e+05   -2.72194e+04   -3.49948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81985e+04   -2.83387e+06    5.28632e+05   -2.30524e+06    4.88874e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98043e+02   -2.12028e+02   -1.76423e+01    3.90080e-06

           Step           Time
      249160000   498320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04297e+03    2.25855e+04    1.58698e+04    1.36804e+03   -3.90882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07852e+03    1.50071e+05    4.74483e+05   -2.71740e+04   -3.50035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80672e+04   -2.83387e+06    5.29218e+05   -2.30465e+06    4.88975e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98373e+02   -2.11323e+02    2.98294e+00    3.87343e-06

           Step           Time
      249165000   498330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15515e+03    2.27968e+04    1.60030e+04    1.40773e+03   -3.86652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84208e+03    1.50060e+05    4.72312e+05   -2.72335e+04   -3.50063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78212e+04   -2.83633e+06    5.30162e+05   -2.30617e+06    4.89048e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98906e+02   -2.12248e+02   -1.11234e+02    3.84924e-06

           Step           Time
      249170000   498340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27124e+03    2.27014e+04    1.60429e+04    1.32443e+03   -3.74750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93063e+03    1.49824e+05    4.75716e+05   -2.72008e+04   -3.50503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80548e+04   -2.83711e+06    5.30516e+05   -2.30660e+06    4.89120e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99105e+02   -2.11740e+02    8.09083e+00    3.87311e-06

           Step           Time
      249175000   498350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36447e+03    2.25040e+04    1.60992e+04    1.40641e+03   -3.81899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99105e+03    1.49723e+05    4.73380e+05   -2.71687e+04   -3.50144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81314e+04   -2.83583e+06    5.27496e+05   -2.30834e+06    4.89181e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97402e+02   -2.11240e+02   -7.25719e+01    3.88483e-06

           Step           Time
      249180000   498360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20268e+03    2.26814e+04    1.61146e+04    1.37203e+03   -3.84627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99728e+03    1.49271e+05    4.73090e+05   -2.72687e+04   -3.50095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79686e+04   -2.83637e+06    5.28525e+05   -2.30784e+06    4.89236e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97982e+02   -2.12796e+02   -4.08790e+01    3.96245e-06

           Step           Time
      249185000   498370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07102e+03    2.27544e+04    1.59759e+04    1.37733e+03   -3.86533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94872e+03    1.49713e+05    4.72608e+05   -2.72628e+04   -3.49983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77195e+04   -2.83579e+06    5.28204e+05   -2.30759e+06    4.89279e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97801e+02   -2.12704e+02   -3.26093e+01    3.86153e-06

           Step           Time
      249190000   498380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41975e+03    2.25795e+04    1.59325e+04    1.29688e+03   -3.86905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84924e+03    1.49575e+05    4.74748e+05   -2.72603e+04   -3.50423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79688e+04   -2.83799e+06    5.29133e+05   -2.30885e+06    4.89316e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98325e+02   -2.12665e+02   -3.73117e+01    3.91164e-06

           Step           Time
      249195000   498390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.29870e+03    2.27799e+04    1.59915e+04    1.24679e+03   -3.88223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86839e+03    1.49666e+05    4.72741e+05   -2.71916e+04   -3.50102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78264e+04   -2.83667e+06    5.30482e+05   -2.30619e+06    4.89355e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99086e+02   -2.11597e+02   -6.17131e+01    3.83175e-06

           Step           Time
      249200000   498400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11498e+03    2.25350e+04    1.59774e+04    1.42039e+03   -3.87014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02953e+03    1.49920e+05    4.77028e+05   -2.72428e+04   -3.50660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80532e+04   -2.83763e+06    5.28789e+05   -2.30884e+06    4.89457e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98131e+02   -2.12393e+02    7.46041e+01    3.96727e-06

           Step           Time
      249205000   498410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24102e+03    2.23631e+04    1.60159e+04    1.35525e+03   -3.86004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92202e+03    1.50050e+05    4.74409e+05   -2.71760e+04   -3.50181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79671e+04   -2.83552e+06    5.25842e+05   -2.30968e+06    4.89493e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96470e+02   -2.11353e+02   -1.21311e+02    3.84248e-06

           Step           Time
      249210000   498420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28510e+03    2.25999e+04    1.59410e+04    1.28725e+03   -3.86785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78366e+03    1.49767e+05    4.74467e+05   -2.72012e+04   -3.50080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81441e+04   -2.83459e+06    5.26574e+05   -2.30802e+06    4.89588e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96882e+02   -2.11745e+02   -5.07334e+01    3.93349e-06

           Step           Time
      249215000   498430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11461e+03    2.25080e+04    1.60533e+04    1.40725e+03   -3.80001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95252e+03    1.50164e+05    4.75082e+05   -2.72329e+04   -3.50386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80923e+04   -2.83652e+06    5.27732e+05   -2.30878e+06    4.89624e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97535e+02   -2.12238e+02    5.45611e-01    3.88280e-06

           Step           Time
      249220000   498440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25137e+03    2.24026e+04    1.60143e+04    1.33050e+03   -3.89496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03229e+03    1.50272e+05    4.74272e+05   -2.71839e+04   -3.50116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79572e+04   -2.83471e+06    5.27393e+05   -2.30732e+06    4.89694e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97344e+02   -2.11477e+02   -3.79067e+01    3.92317e-06

           Step           Time
      249225000   498450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97535e+03    2.24762e+04    1.58683e+04    1.33368e+03   -3.79504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87115e+03    1.49763e+05    4.76201e+05   -2.71914e+04   -3.50224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79423e+04   -2.83480e+06    5.28419e+05   -2.30638e+06    4.89697e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97922e+02   -2.11594e+02    3.00491e+01    3.94498e-06

           Step           Time
      249230000   498460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99319e+03    2.23038e+04    1.61201e+04    1.42604e+03   -3.72632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07937e+03    1.49437e+05    4.77058e+05   -2.72516e+04   -3.50483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77634e+04   -2.83663e+06    5.28406e+05   -2.30822e+06    4.89761e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97915e+02   -2.12529e+02    1.02741e+02    3.96705e-06

           Step           Time
      249235000   498470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21392e+03    2.25922e+04    1.60830e+04    1.41101e+03   -3.89008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88288e+03    1.49634e+05    4.71003e+05   -2.71710e+04   -3.49750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78075e+04   -2.83493e+06    5.27111e+05   -2.30782e+06    4.89840e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97185e+02   -2.11276e+02   -1.32836e+02    3.88301e-06

           Step           Time
      249240000   498480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16854e+03    2.22540e+04    1.59011e+04    1.32806e+03   -3.79360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90739e+03    1.50273e+05    4.74283e+05   -2.72347e+04   -3.50374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79142e+04   -2.83774e+06    5.27152e+05   -2.31059e+06    4.89924e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97209e+02   -2.12267e+02   -5.58425e+01    3.76006e-06

           Step           Time
      249245000   498490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12984e+03    2.25348e+04    1.60480e+04    1.37613e+03   -3.80813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90143e+03    1.49349e+05    4.72997e+05   -2.71566e+04   -3.50054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79296e+04   -2.83624e+06    5.29158e+05   -2.30708e+06    4.89956e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98339e+02   -2.11052e+02   -9.08085e+01    3.87472e-06

           Step           Time
      249250000   498500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18201e+03    2.23344e+04    1.60501e+04    1.35008e+03   -3.86937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94005e+03    1.50100e+05    4.73588e+05   -2.72353e+04   -3.50179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80407e+04   -2.83631e+06    5.27365e+05   -2.30894e+06    4.90067e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97329e+02   -2.12275e+02   -3.07220e+01    3.83061e-06

           Step           Time
      249255000   498510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04433e+03    2.28079e+04    1.60444e+04    1.35895e+03   -3.90241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79533e+03    1.50570e+05    4.75695e+05   -2.72347e+04   -3.50457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80643e+04   -2.83633e+06    5.26740e+05   -2.30959e+06    4.90128e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96976e+02   -2.12266e+02    1.55126e+01    3.96421e-06

           Step           Time
      249260000   498520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09231e+03    2.31567e+04    1.60083e+04    1.29837e+03   -3.88061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94079e+03    1.49695e+05    4.74826e+05   -2.72334e+04   -3.50119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80470e+04   -2.83424e+06    5.30160e+05   -2.30408e+06    4.90183e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98904e+02   -2.12247e+02    2.51348e+01    3.90395e-06

           Step           Time
      249265000   498530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.62581e+03    2.26187e+04    1.60416e+04    1.40203e+03   -3.94338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99679e+03    1.49862e+05    4.74961e+05   -2.71841e+04   -3.49926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82255e+04   -2.83166e+06    5.28905e+05   -2.30275e+06    4.90226e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98197e+02   -2.11480e+02    2.84125e+01    3.97407e-06

           Step           Time
      249270000   498540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.93025e+03    2.28681e+04    1.60880e+04    1.46747e+03   -3.80154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91516e+03    1.49599e+05    4.74244e+05   -2.72463e+04   -3.50366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80597e+04   -2.83754e+06    5.28126e+05   -2.30941e+06    4.90228e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97757e+02   -2.12447e+02    2.47359e+01    3.90463e-06

           Step           Time
      249275000   498550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20611e+03    2.28448e+04    1.60185e+04    1.45244e+03   -3.96344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95695e+03    1.50130e+05    4.74698e+05   -2.72376e+04   -3.50048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80108e+04   -2.83336e+06    5.31161e+05   -2.30220e+06    4.90276e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99468e+02   -2.12312e+02    3.67955e+01    3.92216e-06

           Step           Time
      249280000   498560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05281e+03    2.32374e+04    1.63204e+04    1.48588e+03   -3.84968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98137e+03    1.49168e+05    4.74914e+05   -2.71916e+04   -3.49715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79713e+04   -2.83006e+06    5.29074e+05   -2.30099e+06    4.90330e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98292e+02   -2.11596e+02   -1.71565e+01    4.08322e-06

           Step           Time
      249285000   498570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21360e+03    2.30462e+04    1.61297e+04    1.33121e+03   -3.83433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.80592e+03    1.49481e+05    4.74294e+05   -2.72281e+04   -3.50358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80330e+04   -2.83731e+06    5.29748e+05   -2.30756e+06    4.90417e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98672e+02   -2.12164e+02   -5.97125e+01    3.88836e-06

           Step           Time
      249290000   498580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19035e+03    2.28993e+04    1.61098e+04    1.37903e+03   -3.82107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87345e+03    1.49857e+05    4.73513e+05   -2.72208e+04   -3.49866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82888e+04   -2.83259e+06    5.30066e+05   -2.30253e+06    4.90456e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98851e+02   -2.12050e+02   -2.66313e+01    3.89422e-06

           Step           Time
      249295000   498590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11592e+03    2.26765e+04    1.61487e+04    1.38654e+03   -3.83337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01330e+03    1.49439e+05    4.72791e+05   -2.72029e+04   -3.49920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80168e+04   -2.83465e+06    5.29686e+05   -2.30497e+06    4.90522e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98637e+02   -2.11771e+02   -6.85433e+01    4.05114e-06

           Step           Time
      249300000   498600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.18462e+03    2.27495e+04    1.59709e+04    1.38600e+03   -3.90966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81034e+03    1.49640e+05    4.77383e+05   -2.72107e+04   -3.50523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78464e+04   -2.83638e+06    5.28703e+05   -2.30767e+06    4.90580e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98083e+02   -2.11894e+02    4.19009e+01    3.95896e-06

           Step           Time
      249305000   498610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.31265e+03    2.31750e+04    1.60999e+04    1.43581e+03   -3.90553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88460e+03    1.49742e+05    4.76231e+05   -2.72009e+04   -3.50354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79399e+04   -2.83483e+06    5.30841e+05   -2.30399e+06    4.90622e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99288e+02   -2.11740e+02    2.19559e+01    3.83412e-06

           Step           Time
      249310000   498620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09781e+03    2.27157e+04    1.60401e+04    1.37531e+03   -3.81329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91483e+03    1.50142e+05    4.74374e+05   -2.72028e+04   -3.50102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79481e+04   -2.83443e+06    5.28234e+05   -2.30620e+06    4.90756e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97818e+02   -2.11769e+02    4.96939e+00    4.02961e-06

           Step           Time
      249315000   498630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17846e+03    2.28894e+04    1.58355e+04    1.41054e+03   -3.70980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97857e+03    1.49584e+05    4.74634e+05   -2.72052e+04   -3.50217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79747e+04   -2.83560e+06    5.28510e+05   -2.30709e+06    4.90765e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97974e+02   -2.11808e+02    1.16312e+01    3.98685e-06

           Step           Time
      249320000   498640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10435e+03    2.24736e+04    1.60292e+04    1.35974e+03   -3.90270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86975e+03    1.49754e+05    4.74672e+05   -2.72579e+04   -3.50214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80881e+04   -2.83595e+06    5.29137e+05   -2.30682e+06    4.90796e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98328e+02   -2.12627e+02    2.15900e+01    3.98699e-06

           Step           Time
      249325000   498650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11297e+03    2.31061e+04    1.62647e+04    1.49007e+03   -3.97048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86296e+03    1.49427e+05    4.74036e+05   -2.71585e+04   -3.50025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81270e+04   -2.83396e+06    5.31362e+05   -2.30259e+06    4.90868e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99582e+02   -2.11082e+02   -6.87913e+01    3.87596e-06

           Step           Time
      249330000   498660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21289e+03    2.25202e+04    1.60442e+04    1.39135e+03   -4.02375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97459e+03    1.49839e+05    4.78566e+05   -2.72990e+04   -3.50605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79637e+04   -2.83586e+06    5.27842e+05   -2.30802e+06    4.90948e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97597e+02   -2.13269e+02    1.24771e+02    3.80111e-06

           Step           Time
      249335000   498670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13279e+03    2.26275e+04    1.59496e+04    1.44796e+03   -3.98496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82916e+03    1.49933e+05    4.74752e+05   -2.71991e+04   -3.50112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80471e+04   -2.83458e+06    5.30119e+05   -2.30447e+06    4.90980e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98881e+02   -2.11713e+02   -1.72055e+01    4.00758e-06

           Step           Time
      249340000   498680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19405e+03    2.26419e+04    1.59860e+04    1.37676e+03   -3.92062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95256e+03    1.49678e+05    4.74127e+05   -2.72497e+04   -3.50150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79499e+04   -2.83576e+06    5.28403e+05   -2.30736e+06    4.91076e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97913e+02   -2.12500e+02   -2.94418e+00    4.05384e-06

Writing checkpoint, step 249340800 at Mon Aug 25 20:37:57 2025


           Step           Time
      249345000   498690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.91567e+03    2.24187e+04    1.61471e+04    1.40761e+03   -3.89298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.11494e+03    1.50380e+05    4.74968e+05   -2.72259e+04   -3.50344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81019e+04   -2.83611e+06    5.28671e+05   -2.30744e+06    4.91138e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98065e+02   -2.12129e+02    3.10960e+01    3.86969e-06

           Step           Time
      249350000   498700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16564e+03    2.27465e+04    1.62574e+04    1.34361e+03   -3.96127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94426e+03    1.49695e+05    4.73612e+05   -2.72561e+04   -3.49881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78794e+04   -2.83339e+06    5.26896e+05   -2.30649e+06    4.91166e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97064e+02   -2.12599e+02    1.08574e+01    3.96190e-06

           Step           Time
      249355000   498710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23554e+03    2.26254e+04    1.62185e+04    1.40369e+03   -3.95336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97950e+03    1.49854e+05    4.77556e+05   -2.72545e+04   -3.50534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81631e+04   -2.83551e+06    5.27282e+05   -2.30823e+06    4.91250e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97281e+02   -2.12575e+02    7.95658e+01    3.94154e-06

           Step           Time
      249360000   498720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24559e+03    2.22465e+04    1.60624e+04    1.36838e+03   -3.99563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79269e+03    1.50166e+05    4.76100e+05   -2.72189e+04   -3.50583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79217e+04   -2.83814e+06    5.27782e+05   -2.31035e+06    4.91225e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97564e+02   -2.12021e+02   -7.22720e+01    4.12554e-06

           Step           Time
      249365000   498730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32356e+03    2.29700e+04    1.60721e+04    1.42912e+03   -3.79849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.70835e+03    1.49730e+05    4.74956e+05   -2.72248e+04   -3.50045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81365e+04   -2.83315e+06    5.28475e+05   -2.30467e+06    4.91305e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97954e+02   -2.12113e+02   -1.86234e+01    4.03960e-06

           Step           Time
      249370000   498740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.94963e+03    2.26882e+04    1.58132e+04    1.34967e+03   -3.93531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94684e+03    1.50181e+05    4.78766e+05   -2.72466e+04   -3.50824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81858e+04   -2.83754e+06    5.30195e+05   -2.30735e+06    4.91355e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98924e+02   -2.12451e+02    1.05097e+02    4.02608e-06

           Step           Time
      249375000   498750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22748e+03    2.29525e+04    1.60494e+04    1.27768e+03   -3.97479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93143e+03    1.49757e+05    4.75943e+05   -2.71992e+04   -3.50365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79746e+04   -2.83571e+06    5.29697e+05   -2.30601e+06    4.91446e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98643e+02   -2.11713e+02    3.39107e+01    3.94157e-06

           Step           Time
      249380000   498760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.89276e+03    2.29087e+04    1.60843e+04    1.34595e+03   -3.96937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92816e+03    1.49945e+05    4.77327e+05   -2.71670e+04   -3.50669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81804e+04   -2.83721e+06    5.26123e+05   -2.31109e+06    4.91498e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96628e+02   -2.11214e+02    1.43123e+00    3.83180e-06

           Step           Time
      249385000   498770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27873e+03    2.28064e+04    1.58728e+04    1.35754e+03   -3.88272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98942e+03    1.50028e+05    4.75599e+05   -2.72124e+04   -3.50325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81755e+04   -2.83524e+06    5.28691e+05   -2.30655e+06    4.91518e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98076e+02   -2.11919e+02   -1.02688e+01    3.91516e-06

           Step           Time
      249390000   498780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12388e+03    2.30487e+04    1.62148e+04    1.26064e+03   -4.03819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86000e+03    1.49639e+05    4.74113e+05   -2.71836e+04   -3.49910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81863e+04   -2.83288e+06    5.26762e+05   -2.30611e+06    4.91610e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96988e+02   -2.11472e+02   -6.52687e+01    3.84372e-06

           Step           Time
      249395000   498790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30900e+03    2.31676e+04    1.61271e+04    1.39651e+03   -3.87416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86369e+03    1.49147e+05    4.75829e+05   -2.72775e+04   -3.50323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80236e+04   -2.83552e+06    5.30337e+05   -2.30518e+06    4.91674e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99004e+02   -2.12934e+02    6.97373e+00    3.82260e-06

           Step           Time
      249400000   498800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20225e+03    2.27325e+04    1.60784e+04    1.41143e+03   -3.91895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86382e+03    1.49267e+05    4.78011e+05   -2.71823e+04   -3.50774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78606e+04   -2.83841e+06    5.29070e+05   -2.30934e+06    4.91706e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98290e+02   -2.11452e+02    5.99902e+00    3.87353e-06

           Step           Time
      249405000   498810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23251e+03    2.23373e+04    1.59946e+04    1.36894e+03   -3.88370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97124e+03    1.50050e+05    4.74948e+05   -2.71995e+04   -3.50434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80326e+04   -2.83749e+06    5.28260e+05   -2.30923e+06    4.91753e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97833e+02   -2.11719e+02   -1.99550e+01    3.98046e-06

           Step           Time
      249410000   498820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11405e+03    2.24421e+04    1.58920e+04    1.28404e+03   -3.96663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92796e+03    1.50150e+05    4.72927e+05   -2.72013e+04   -3.50055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80871e+04   -2.83590e+06    5.25910e+05   -2.30999e+06    4.91814e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96508e+02   -2.11746e+02   -1.06408e+02    3.91819e-06

           Step           Time
      249415000   498830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00746e+03    2.25918e+04    1.60710e+04    1.29061e+03   -3.92097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02869e+03    1.50295e+05    4.77049e+05   -2.72395e+04   -3.50393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79801e+04   -2.83478e+06    5.28026e+05   -2.30675e+06    4.91855e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97701e+02   -2.12341e+02    8.90304e+01    3.95071e-06

           Step           Time
      249420000   498840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.90144e+03    2.26843e+04    1.60434e+04    1.39018e+03   -3.88573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99609e+03    1.50161e+05    4.76570e+05   -2.72217e+04   -3.50386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80764e+04   -2.83514e+06    5.28053e+05   -2.30709e+06    4.91930e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97716e+02   -2.12064e+02    7.18721e+01    3.80841e-06

           Step           Time
      249425000   498850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20491e+03    2.22706e+04    1.59492e+04    1.33034e+03   -3.89632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85378e+03    1.49896e+05    4.78008e+05   -2.71952e+04   -3.50954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80874e+04   -2.84003e+06    5.26743e+05   -2.31328e+06    4.91939e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96977e+02   -2.11651e+02   -2.16137e+01    3.82396e-06

           Step           Time
      249430000   498860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.43673e+03    2.30592e+04    1.61038e+04    1.37494e+03   -3.87919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90098e+03    1.49746e+05    4.74756e+05   -2.71872e+04   -3.50007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80002e+04   -2.83276e+06    5.29253e+05   -2.30351e+06    4.92010e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98393e+02   -2.11528e+02   -3.36466e+01    3.92794e-06

           Step           Time
      249435000   498870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04775e+03    2.29423e+04    1.59075e+04    1.35179e+03   -3.92312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91335e+03    1.50134e+05    4.77900e+05   -2.72014e+04   -3.50445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79165e+04   -2.83447e+06    5.27697e+05   -2.30677e+06    4.92074e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97516e+02   -2.11748e+02    4.83176e+01    3.89471e-06

           Step           Time
      249440000   498880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97821e+03    2.27501e+04    1.59166e+04    1.37880e+03   -3.84447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91675e+03    1.49747e+05    4.73720e+05   -2.72089e+04   -3.50139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81858e+04   -2.83585e+06    5.29354e+05   -2.30649e+06    4.92104e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98450e+02   -2.11865e+02   -5.50569e+01    3.91873e-06

           Step           Time
      249445000   498890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11884e+03    2.22772e+04    1.61312e+04    1.44203e+03   -3.91397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91316e+03    1.49691e+05    4.76083e+05   -2.72564e+04   -3.50616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77441e+04   -2.83893e+06    5.27731e+05   -2.31120e+06    4.92186e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97535e+02   -2.12605e+02    2.99928e+01    3.93012e-06

           Step           Time
      249450000   498900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14702e+03    2.28219e+04    1.61056e+04    1.39011e+03   -3.93000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86784e+03    1.50250e+05    4.74154e+05   -2.72026e+04   -3.50339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79541e+04   -2.83683e+06    5.28265e+05   -2.30857e+06    4.92225e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97836e+02   -2.11767e+02   -5.72977e+01    3.91100e-06

           Step           Time
      249455000   498910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06940e+03    2.25321e+04    1.62009e+04    1.37189e+03   -3.95014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92248e+03    1.49949e+05    4.73290e+05   -2.72145e+04   -3.50066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78544e+04   -2.83563e+06    5.27016e+05   -2.30862e+06    4.92318e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97132e+02   -2.11953e+02   -4.12014e+01    3.95847e-06

           Step           Time
      249460000   498920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25607e+03    2.30056e+04    1.61177e+04    1.35893e+03   -3.91766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94783e+03    1.49818e+05    4.77880e+05   -2.72114e+04   -3.50408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79527e+04   -2.83387e+06    5.29027e+05   -2.30484e+06    4.92340e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98265e+02   -2.11904e+02    6.97938e+01    3.85737e-06

           Step           Time
      249465000   498930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13897e+03    2.22722e+04    1.60698e+04    1.40923e+03   -3.95823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93742e+03    1.50171e+05    4.73558e+05   -2.72173e+04   -3.50460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.76658e+04   -2.83955e+06    5.29070e+05   -2.31048e+06    4.92328e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98290e+02   -2.11995e+02   -7.87644e+01    3.82653e-06

           Step           Time
      249470000   498940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15838e+03    2.21777e+04    1.58588e+04    1.41756e+03   -3.82222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95262e+03    1.50259e+05    4.74483e+05   -2.72155e+04   -3.50209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77939e+04   -2.83603e+06    5.27913e+05   -2.30811e+06    4.92359e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97637e+02   -2.11967e+02   -1.12085e+01    3.95441e-06

           Step           Time
      249475000   498950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33624e+03    2.28157e+04    1.59930e+04    1.38413e+03   -3.86807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96442e+03    1.49876e+05    4.73831e+05   -2.72139e+04   -3.49870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77905e+04   -2.83279e+06    5.28395e+05   -2.30439e+06    4.92472e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97909e+02   -2.11943e+02   -1.00915e+01    3.89999e-06

           Step           Time
      249480000   498960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10775e+03    2.25886e+04    1.58966e+04    1.30671e+03   -3.87196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97366e+03    1.49810e+05    4.74635e+05   -2.72053e+04   -3.50136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78777e+04   -2.83524e+06    5.27090e+05   -2.30815e+06    4.92482e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97173e+02   -2.11809e+02   -8.03139e+00    4.02185e-06

           Step           Time
      249485000   498970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15623e+03    2.24951e+04    1.59340e+04    1.37258e+03   -3.94461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91547e+03    1.49753e+05    4.75798e+05   -2.72021e+04   -3.50622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79005e+04   -2.83904e+06    5.27175e+05   -2.31187e+06    4.92582e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97221e+02   -2.11759e+02   -2.78650e+01    3.81034e-06

           Step           Time
      249490000   498980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.55988e+03    2.23935e+04    1.59139e+04    1.38531e+03   -3.85309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98063e+03    1.49716e+05    4.80356e+05   -2.72625e+04   -3.51271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79251e+04   -2.84159e+06    5.27150e+05   -2.31444e+06    4.92636e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97207e+02   -2.12700e+02    1.08297e+02    3.96270e-06

           Step           Time
      249495000   498990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98084e+03    2.28436e+04    1.59398e+04    1.35183e+03   -3.77003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93071e+03    1.49735e+05    4.76106e+05   -2.72236e+04   -3.50365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81091e+04   -2.83565e+06    5.27918e+05   -2.30773e+06    4.92670e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97640e+02   -2.12094e+02    5.96544e+01    3.96000e-06

           Step           Time
      249500000   499000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01677e+03    2.31042e+04    1.58380e+04    1.48824e+03   -3.89600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94069e+03    1.49345e+05    4.72813e+05   -2.71758e+04   -3.50060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79454e+04   -2.83618e+06    5.30916e+05   -2.30526e+06    4.92736e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99331e+02   -2.11351e+02   -8.32537e+01    3.99635e-06

           Step           Time
      249505000   499010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40453e+03    2.29407e+04    1.62985e+04    1.40961e+03   -3.89083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84938e+03    1.49931e+05    4.76685e+05   -2.72085e+04   -3.50430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81367e+04   -2.83474e+06    5.27313e+05   -2.30743e+06    4.92875e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97299e+02   -2.11858e+02    2.04897e+01    3.82196e-06

           Step           Time
      249510000   499020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11671e+03    2.28567e+04    1.59423e+04    1.45106e+03   -3.78335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93481e+03    1.50009e+05    4.77692e+05   -2.72178e+04   -3.50496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81504e+04   -2.83480e+06    5.29450e+05   -2.30535e+06    4.92875e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98504e+02   -2.12003e+02    8.59942e+01    3.85257e-06

           Step           Time
      249515000   499030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06133e+03    2.27449e+04    1.60463e+04    1.36773e+03   -3.84434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93688e+03    1.49417e+05    4.72545e+05   -2.72048e+04   -3.49944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80702e+04   -2.83530e+06    5.30107e+05   -2.30519e+06    4.92898e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98874e+02   -2.11802e+02   -3.35196e+01    3.93789e-06

           Step           Time
      249520000   499040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38255e+03    2.27991e+04    1.59489e+04    1.34373e+03   -3.92331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78814e+03    1.49161e+05    4.78834e+05   -2.72671e+04   -3.50645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80615e+04   -2.83632e+06    5.29680e+05   -2.30664e+06    4.92989e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98634e+02   -2.12772e+02    8.57365e+01    3.89673e-06

           Step           Time
      249525000   499050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20493e+03    2.30124e+04    1.61850e+04    1.34405e+03   -3.91747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81473e+03    1.49912e+05    4.74345e+05   -2.72087e+04   -3.49903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79528e+04   -2.83239e+06    5.29088e+05   -2.30330e+06    4.93061e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98300e+02   -2.11863e+02   -2.51483e+01    3.89163e-06

           Step           Time
      249530000   499060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24564e+03    2.27492e+04    1.60081e+04    1.34898e+03   -3.93079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84323e+03    1.49509e+05    4.73190e+05   -2.71911e+04   -3.49893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79442e+04   -2.83421e+06    5.28634e+05   -2.30558e+06    4.93098e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98044e+02   -2.11587e+02   -5.79087e+01    3.95511e-06

           Step           Time
      249535000   499070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06560e+03    2.27436e+04    1.61704e+04    1.44517e+03   -3.95175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93894e+03    1.49826e+05    4.75811e+05   -2.72441e+04   -3.50226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81064e+04   -2.83435e+06    5.30116e+05   -2.30423e+06    4.93176e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98880e+02   -2.12413e+02    5.88324e+01    3.78642e-06

           Step           Time
      249540000   499080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12211e+03    2.28858e+04    1.59583e+04    1.30946e+03   -3.88249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93333e+03    1.49749e+05    4.75048e+05   -2.72503e+04   -3.50201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78221e+04   -2.83531e+06    5.31169e+05   -2.30414e+06    4.93236e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99473e+02   -2.12510e+02    2.74594e+01    3.88249e-06

           Step           Time
      249545000   499090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34770e+03    2.26108e+04    1.61424e+04    1.42732e+03   -3.91702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86214e+03    1.50010e+05    4.74194e+05   -2.72231e+04   -3.50022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.83562e+04   -2.83341e+06    5.27288e+05   -2.30612e+06    4.93294e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97285e+02   -2.12085e+02   -2.43822e+01    3.86258e-06

           Step           Time
      249550000   499100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08427e+03    2.26259e+04    1.62200e+04    1.27975e+03   -4.04154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07263e+03    1.49804e+05    4.76875e+05   -2.72164e+04   -3.50215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80215e+04   -2.83342e+06    5.28698e+05   -2.30473e+06    4.93332e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98080e+02   -2.11981e+02    8.04636e+01    3.91532e-06

           Step           Time
      249555000   499110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23843e+03    2.27385e+04    1.63069e+04    1.36654e+03   -3.91321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97587e+03    1.49561e+05    4.73526e+05   -2.71950e+04   -3.49974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80216e+04   -2.83412e+06    5.29566e+05   -2.30455e+06    4.93402e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98569e+02   -2.11649e+02   -3.78622e+01    3.93402e-06

           Step           Time
      249560000   499120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23872e+03    2.28889e+04    1.59125e+04    1.34671e+03   -3.84578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88355e+03    1.50093e+05    4.74257e+05   -2.72216e+04   -3.50269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79857e+04   -2.83615e+06    5.29159e+05   -2.30699e+06    4.93420e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98340e+02   -2.12063e+02   -4.26840e+01    3.95912e-06

           Step           Time
      249565000   499130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12389e+03    2.27107e+04    1.60275e+04    1.36875e+03   -3.92336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93070e+03    1.49712e+05    4.72442e+05   -2.71618e+04   -3.50084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80273e+04   -2.83658e+06    5.28014e+05   -2.30857e+06    4.93512e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97694e+02   -2.11133e+02   -9.13172e+01    3.91597e-06

           Step           Time
      249570000   499140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.95128e+03    2.22677e+04    1.58933e+04    1.36622e+03   -3.91738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97052e+03    1.50355e+05    4.76120e+05   -2.72101e+04   -3.50696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80262e+04   -2.83914e+06    5.29580e+05   -2.30956e+06    4.93522e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98577e+02   -2.11884e+02   -9.69827e+00    3.81032e-06

           Step           Time
      249575000   499150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17493e+03    2.25704e+04    1.58672e+04    1.28661e+03   -3.98700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87813e+03    1.49693e+05    4.73577e+05   -2.71827e+04   -3.50463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80181e+04   -2.83974e+06    5.30890e+05   -2.30885e+06    4.93571e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99316e+02   -2.11458e+02   -1.04137e+02    4.01425e-06

           Step           Time
      249580000   499160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.38219e+03    2.24679e+04    1.60909e+04    1.39887e+03   -3.89598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82102e+03    1.49599e+05    4.73362e+05   -2.72108e+04   -3.49970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81035e+04   -2.83458e+06    5.28925e+05   -2.30565e+06    4.93682e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98208e+02   -2.11895e+02   -7.36352e+01    3.88124e-06

           Step           Time
      249585000   499170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32469e+03    2.29095e+04    1.59840e+04    1.33150e+03   -3.89975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86804e+03    1.48768e+05    4.77275e+05   -2.71862e+04   -3.50170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79331e+04   -2.83340e+06    5.30778e+05   -2.30262e+06    4.93700e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99253e+02   -2.11512e+02    1.72889e+01    3.93635e-06

           Step           Time
      249590000   499180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20614e+03    2.27954e+04    1.58981e+04    1.30113e+03   -3.88883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03699e+03    1.50176e+05    4.73316e+05   -2.71850e+04   -3.49977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80258e+04   -2.83409e+06    5.30324e+05   -2.30377e+06    4.93778e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98997e+02   -2.11493e+02   -6.11046e+01    3.91959e-06

           Step           Time
      249595000   499190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25900e+03    2.29097e+04    1.59403e+04    1.37404e+03   -3.85335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89023e+03    1.49728e+05    4.74731e+05   -2.72314e+04   -3.50187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78189e+04   -2.83530e+06    5.28845e+05   -2.30646e+06    4.93837e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98163e+02   -2.12215e+02   -2.55077e+01    3.97889e-06

           Step           Time
      249600000   499200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32447e+03    2.25496e+04    1.59863e+04    1.23787e+03   -3.97712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82985e+03    1.50051e+05    4.75591e+05   -2.72036e+04   -3.50295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82874e+04   -2.83527e+06    5.30654e+05   -2.30461e+06    4.93861e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99183e+02   -2.11782e+02   -2.30662e+01    3.97215e-06

           Step           Time
      249605000   499210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13683e+03    2.24139e+04    1.57570e+04    1.35598e+03   -3.92233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88522e+03    1.49891e+05    4.75183e+05   -2.72139e+04   -3.50230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78510e+04   -2.83596e+06    5.29034e+05   -2.30693e+06    4.93953e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98269e+02   -2.11942e+02   -2.05760e+01    4.03275e-06

           Step           Time
      249610000   499220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16397e+03    2.25986e+04    1.60891e+04    1.38745e+03   -3.89016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92431e+03    1.50062e+05    4.75092e+05   -2.72828e+04   -3.50157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80684e+04   -2.83436e+06    5.26666e+05   -2.30769e+06    4.94014e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96934e+02   -2.13016e+02    5.34770e+01    3.95895e-06

           Step           Time
      249615000   499230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.89518e+03    2.22869e+04    1.59755e+04    1.34948e+03   -3.84746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95028e+03    1.50327e+05    4.75573e+05   -2.72125e+04   -3.50510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78400e+04   -2.83797e+06    5.28195e+05   -2.30977e+06    4.94052e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97796e+02   -2.11921e+02   -1.33367e+01    3.94536e-06

           Step           Time
      249620000   499240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09825e+03    2.30788e+04    1.60917e+04    1.42953e+03   -3.87941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90002e+03    1.49581e+05    4.76290e+05   -2.71686e+04   -3.50476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78230e+04   -2.83652e+06    5.31397e+05   -2.30512e+06    4.94093e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99601e+02   -2.11239e+02    1.90893e+01    3.96029e-06

           Step           Time
      249625000   499250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07406e+03    2.28773e+04    1.60458e+04    1.31187e+03   -3.92949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96091e+03    1.49892e+05    4.78491e+05   -2.71749e+04   -3.50753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81541e+04   -2.83682e+06    5.28004e+05   -2.30882e+06    4.94213e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97688e+02   -2.11336e+02    5.62782e+01    3.87954e-06

           Step           Time
      249630000   499260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.05624e+03    2.24857e+04    1.59664e+04    1.34396e+03   -3.87135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95204e+03    1.49811e+05    4.73907e+05   -2.71884e+04   -3.50130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79051e+04   -2.83593e+06    5.29563e+05   -2.30637e+06    4.94198e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98568e+02   -2.11546e+02   -2.62156e+01    4.07598e-06

           Step           Time
      249635000   499270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27427e+03    2.29440e+04    1.59958e+04    1.37746e+03   -3.96612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82861e+03    1.50442e+05    4.74549e+05   -2.72345e+04   -3.50104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81418e+04   -2.83369e+06    5.28208e+05   -2.30548e+06    4.94313e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97804e+02   -2.12263e+02   -2.10485e+01    3.96968e-06

           Step           Time
      249640000   499280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11051e+03    2.29450e+04    1.59849e+04    1.36501e+03   -3.89726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84698e+03    1.49989e+05    4.73294e+05   -2.72889e+04   -3.50267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80267e+04   -2.83729e+06    5.28897e+05   -2.30840e+06    4.94332e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98192e+02   -2.13112e+02    4.68774e+00    3.91997e-06

           Step           Time
      249645000   499290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20408e+03    2.26032e+04    1.59304e+04    1.42615e+03   -3.95949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87061e+03    1.49990e+05    4.75409e+05   -2.72352e+04   -3.50470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78028e+04   -2.83766e+06    5.26898e+05   -2.31076e+06    4.94416e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97065e+02   -2.12275e+02   -6.78648e+00    3.91896e-06

           Step           Time
      249650000   499300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97039e+03    2.25846e+04    1.58779e+04    1.32361e+03   -3.83558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93996e+03    1.50133e+05    4.75855e+05   -2.71952e+04   -3.50288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79477e+04   -2.83528e+06    5.28369e+05   -2.30691e+06    4.94444e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97894e+02   -2.11652e+02    2.31075e+01    4.03975e-06

           Step           Time
      249655000   499310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14189e+03    2.24274e+04    1.60240e+04    1.36154e+03   -3.89107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.79385e+03    1.49857e+05    4.73140e+05   -2.72235e+04   -3.50421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81294e+04   -2.83945e+06    5.26126e+05   -2.31333e+06    4.94508e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96630e+02   -2.12093e+02   -8.18022e+01    3.89517e-06

           Step           Time
      249660000   499320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34016e+03    2.27789e+04    1.60402e+04    1.38883e+03   -3.91218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88892e+03    1.49747e+05    4.76517e+05   -2.72112e+04   -3.50079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80657e+04   -2.83215e+06    5.29420e+05   -2.30273e+06    4.94575e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98487e+02   -2.11900e+02    6.88343e+01    3.90674e-06

           Step           Time
      249665000   499330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13965e+03    2.24770e+04    1.61170e+04    1.43048e+03   -3.95051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97450e+03    1.50019e+05    4.76315e+05   -2.72125e+04   -3.50535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79121e+04   -2.83713e+06    5.30719e+05   -2.30641e+06    4.94569e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99219e+02   -2.11920e+02    3.80373e+01    4.00707e-06

           Step           Time
      249670000   499340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20991e+03    2.28383e+04    1.60504e+04    1.33407e+03   -3.95822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92313e+03    1.49392e+05    4.74891e+05   -2.72206e+04   -3.50178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80966e+04   -2.83523e+06    5.28454e+05   -2.30677e+06    4.94667e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97942e+02   -2.12048e+02   -1.19787e+01    3.91082e-06

           Step           Time
      249675000   499350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32095e+03    2.27818e+04    1.60463e+04    1.41064e+03   -3.96703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93118e+03    1.49821e+05    4.73586e+05   -2.71770e+04   -3.49642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80401e+04   -2.83063e+06    5.28977e+05   -2.30165e+06    4.94715e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98237e+02   -2.11369e+02   -4.43250e+01    4.06130e-06

           Step           Time
      249680000   499360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21908e+03    2.26000e+04    1.60148e+04    1.41427e+03   -3.90363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90526e+03    1.49851e+05    4.74253e+05   -2.72320e+04   -3.50393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79347e+04   -2.83787e+06    5.26348e+05   -2.31153e+06    4.94768e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96755e+02   -2.12224e+02   -6.51736e+01    3.88358e-06

           Step           Time
      249685000   499370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.92671e+03    2.25244e+04    1.59810e+04    1.47045e+03   -3.82747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07685e+03    1.50108e+05    4.76813e+05   -2.72198e+04   -3.50404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79579e+04   -2.83523e+06    5.29296e+05   -2.30593e+06    4.94828e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98417e+02   -2.12035e+02    6.30410e+01    3.90984e-06

           Step           Time
      249690000   499380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30007e+03    2.30269e+04    1.60687e+04    1.44600e+03   -3.97574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90619e+03    1.49719e+05    4.75011e+05   -2.71916e+04   -3.49998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79235e+04   -2.83274e+06    5.28271e+05   -2.30447e+06    4.94910e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97839e+02   -2.11596e+02    1.49510e+00    3.98861e-06

           Step           Time
      249695000   499390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99890e+03    2.26696e+04    1.61098e+04    1.39902e+03   -3.90775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99580e+03    1.49562e+05    4.74706e+05   -2.72563e+04   -3.50234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78463e+04   -2.83621e+06    5.27277e+05   -2.30894e+06    4.94923e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97279e+02   -2.12603e+02    5.13354e+01    3.98797e-06

           Step           Time
      249700000   499400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13171e+03    2.22910e+04    1.57610e+04    1.36859e+03   -3.89013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03649e+03    1.49768e+05    4.76916e+05   -2.71693e+04   -3.50421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79475e+04   -2.83605e+06    5.27438e+05   -2.30861e+06    4.94996e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97370e+02   -2.11250e+02    3.78965e+01    3.92812e-06

           Step           Time
      249705000   499410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14408e+03    2.23416e+04    1.61113e+04    1.34202e+03   -3.94845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94524e+03    1.50313e+05    4.74352e+05   -2.72195e+04   -3.50278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78931e+04   -2.83651e+06    5.26620e+05   -2.30989e+06    4.95067e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96909e+02   -2.12030e+02   -1.89443e+01    3.93247e-06

Writing checkpoint, step 249708100 at Mon Aug 25 20:52:56 2025


           Step           Time
      249710000   499420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.11486e+03    2.25502e+04    1.61148e+04    1.42178e+03   -3.85491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.07693e+03    1.49563e+05    4.74671e+05   -2.71406e+04   -3.50275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80938e+04   -2.83614e+06    5.28564e+05   -2.30758e+06    4.95183e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98004e+02   -2.10803e+02   -7.70677e+01    3.93346e-06

           Step           Time
      249715000   499430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.95908e+03    2.25642e+04    1.61533e+04    1.38830e+03   -3.90131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99355e+03    1.49865e+05    4.75849e+05   -2.72551e+04   -3.50515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77196e+04   -2.83781e+06    5.27628e+05   -2.31018e+06    4.95235e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97477e+02   -2.12584e+02    2.43652e+00    4.00309e-06

           Step           Time
      249720000   499440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08571e+03    2.25766e+04    1.59892e+04    1.40672e+03   -3.82260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.14342e+03    1.49523e+05    4.75996e+05   -2.72495e+04   -3.50178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77937e+04   -2.83434e+06    5.27941e+05   -2.30640e+06    4.95284e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97653e+02   -2.12496e+02    9.66906e+01    3.93327e-06

           Step           Time
      249725000   499450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19605e+03    2.21080e+04    1.58989e+04    1.31028e+03   -4.01669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.00623e+03    1.49785e+05    4.72631e+05   -2.71898e+04   -3.50078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81081e+04   -2.83695e+06    5.28476e+05   -2.30847e+06    4.95294e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97955e+02   -2.11567e+02   -7.74780e+01    4.14807e-06

           Step           Time
      249730000   499460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.14577e+03    2.28415e+04    1.59465e+04    1.33951e+03   -3.91058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93035e+03    1.49628e+05    4.76410e+05   -2.72547e+04   -3.50149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79061e+04   -2.83351e+06    5.30246e+05   -2.30327e+06    4.95338e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98953e+02   -2.12577e+02    4.46543e+01    4.06168e-06

           Step           Time
      249735000   499470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98507e+03    2.29768e+04    1.59994e+04    1.35005e+03   -3.87085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.85784e+03    1.50107e+05    4.75263e+05   -2.72446e+04   -3.50422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79851e+04   -2.83681e+06    5.27963e+05   -2.30885e+06    4.95466e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97666e+02   -2.12420e+02   -1.01902e+01    3.92611e-06

           Step           Time
      249740000   499480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.32268e+03    2.25235e+04    1.61647e+04    1.33281e+03   -3.90934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97987e+03    1.49170e+05    4.73747e+05   -2.72063e+04   -3.50026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79923e+04   -2.83514e+06    5.28356e+05   -2.30679e+06    4.95494e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97887e+02   -2.11824e+02   -8.15434e+01    3.88780e-06

           Step           Time
      249745000   499490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.21928e+03    2.24228e+04    1.61804e+04    1.44859e+03   -3.81680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06030e+03    1.49711e+05    4.76010e+05   -2.72576e+04   -3.50389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82692e+04   -2.83564e+06    5.28558e+05   -2.30709e+06    4.95553e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98001e+02   -2.12623e+02    3.03184e+01    3.94719e-06

           Step           Time
      249750000   499500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10040e+03    2.28543e+04    1.62073e+04    1.40065e+03   -3.95911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94454e+03    1.49566e+05    4.75879e+05   -2.71764e+04   -3.50231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81153e+04   -2.83438e+06    5.30184e+05   -2.30420e+06    4.95594e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98918e+02   -2.11360e+02    9.80010e+00    3.95422e-06

           Step           Time
      249755000   499510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.23094e+03    2.24892e+04    1.61446e+04    1.34233e+03   -3.89177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89235e+03    1.49737e+05    4.77752e+05   -2.72234e+04   -3.50618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80003e+04   -2.83671e+06    5.27925e+05   -2.30879e+06    4.95664e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97644e+02   -2.12090e+02    4.63685e+01    3.78353e-06

           Step           Time
      249760000   499520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97495e+03    2.25689e+04    1.60821e+04    1.30834e+03   -4.04105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02329e+03    1.49851e+05    4.74770e+05   -2.72218e+04   -3.50346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82274e+04   -2.83692e+06    5.29203e+05   -2.30771e+06    4.95696e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98365e+02   -2.12065e+02   -1.61339e+00    3.79077e-06

           Step           Time
      249765000   499530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24151e+03    2.28958e+04    1.61293e+04    1.33197e+03   -3.85757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89307e+03    1.49607e+05    4.74353e+05   -2.72592e+04   -3.49976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80599e+04   -2.83337e+06    5.28912e+05   -2.30445e+06    4.95759e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98201e+02   -2.12648e+02    4.81493e+00    3.99877e-06

           Step           Time
      249770000   499540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.25266e+03    2.28773e+04    1.59833e+04    1.37626e+03   -3.85005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93013e+03    1.49846e+05    4.76514e+05   -2.72123e+04   -3.50361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79900e+04   -2.83490e+06    5.27271e+05   -2.30763e+06    4.95827e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97275e+02   -2.11918e+02    2.60496e+01    4.02493e-06

           Step           Time
      249775000   499550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.36668e+03    2.27183e+04    1.59738e+04    1.40809e+03   -3.92123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81059e+03    1.50177e+05    4.72959e+05   -2.71815e+04   -3.49883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80719e+04   -2.83345e+06    5.28300e+05   -2.30515e+06    4.95847e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97855e+02   -2.11440e+02   -5.94910e+01    4.06450e-06

           Step           Time
      249780000   499560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19419e+03    2.29781e+04    1.59703e+04    1.39635e+03   -3.92256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03255e+03    1.49878e+05    4.73301e+05   -2.72415e+04   -3.49792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81070e+04   -2.83222e+06    5.31043e+05   -2.30118e+06    4.95898e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99402e+02   -2.12372e+02   -2.56631e+01    3.99039e-06

           Step           Time
      249785000   499570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40102e+03    2.23118e+04    1.61546e+04    1.44969e+03   -4.00758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94544e+03    1.50217e+05    4.72722e+05   -2.72546e+04   -3.50134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80861e+04   -2.83632e+06    5.28818e+05   -2.30750e+06    4.95942e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98148e+02   -2.12577e+02   -6.45403e+01    3.93840e-06

           Step           Time
      249790000   499580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97489e+03    2.23182e+04    1.61513e+04    1.31767e+03   -3.79363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91576e+03    1.49994e+05    4.74334e+05   -2.72825e+04   -3.50441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78889e+04   -2.83859e+06    5.28197e+05   -2.31039e+06    4.95984e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97798e+02   -2.13012e+02   -1.27164e+01    4.02617e-06

           Step           Time
      249795000   499590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.24991e+03    2.26829e+04    1.61783e+04    1.45554e+03   -3.92179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84376e+03    1.49400e+05    4.76397e+05   -2.72391e+04   -3.50424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80232e+04   -2.83617e+06    5.28778e+05   -2.30739e+06    4.96090e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98125e+02   -2.12335e+02   -9.52577e+00    3.99894e-06

           Step           Time
      249800000   499600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41667e+03    2.25427e+04    1.59983e+04    1.36698e+03   -3.80901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99186e+03    1.48385e+05    4.74097e+05   -2.72086e+04   -3.50151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81141e+04   -2.83662e+06    5.28406e+05   -2.30821e+06    4.96134e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97915e+02   -2.11860e+02   -4.12450e+01    3.98134e-06

           Step           Time
      249805000   499610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99299e+03    2.25087e+04    1.60155e+04    1.40210e+03   -3.91248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94023e+03    1.49678e+05    4.75207e+05   -2.72148e+04   -3.50444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79402e+04   -2.83789e+06    5.29138e+05   -2.30875e+06    4.96137e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98328e+02   -2.11957e+02   -1.10951e+01    4.10364e-06

           Step           Time
      249810000   499620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10514e+03    2.23886e+04    1.62165e+04    1.36816e+03   -4.00873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88669e+03    1.49718e+05    4.76946e+05   -2.72310e+04   -3.50732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78685e+04   -2.83907e+06    5.28748e+05   -2.31032e+06    4.96210e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98108e+02   -2.12209e+02    3.44333e+01    3.97722e-06

           Step           Time
      249815000   499630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17982e+03    2.28078e+04    1.59180e+04    1.30821e+03   -3.90541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.81325e+03    1.49116e+05    4.75974e+05   -2.72381e+04   -3.50348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78956e+04   -2.83662e+06    5.27101e+05   -2.30951e+06    4.96266e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97180e+02   -2.12320e+02   -2.31611e+01    3.96453e-06

           Step           Time
      249820000   499640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22865e+03    2.26539e+04    1.59658e+04    1.33267e+03   -3.94706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.88734e+03    1.49265e+05    4.74534e+05   -2.72373e+04   -3.50248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78811e+04   -2.83691e+06    5.25150e+05   -2.31176e+06    4.96372e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96080e+02   -2.12307e+02   -4.52740e+01    3.98186e-06

           Step           Time
      249825000   499650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.92418e+03    2.27913e+04    1.62151e+04    1.39568e+03   -3.86955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.78282e+03    1.49285e+05    4.75061e+05   -2.72036e+04   -3.50082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80104e+04   -2.83442e+06    5.30122e+05   -2.30430e+06    4.96324e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98883e+02   -2.11783e+02   -3.07856e+01    4.04900e-06

           Step           Time
      249830000   499660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.40862e+03    2.28682e+04    1.60362e+04    1.36167e+03   -3.96342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.02817e+03    1.49920e+05    4.76592e+05   -2.72408e+04   -3.50383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80421e+04   -2.83478e+06    5.27713e+05   -2.30707e+06    4.96483e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97525e+02   -2.12362e+02    5.46735e+01    3.97190e-06

           Step           Time
      249835000   499670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.20478e+03    2.28587e+04    1.59782e+04    1.30544e+03   -3.81666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91550e+03    1.49709e+05    4.73260e+05   -2.72441e+04   -3.49868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79922e+04   -2.83351e+06    5.31358e+05   -2.30216e+06    4.96487e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99580e+02   -2.12412e+02   -1.44013e+01    4.12587e-06

           Step           Time
      249840000   499680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.00337e+03    2.26161e+04    1.60056e+04    1.36740e+03   -3.88875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95077e+03    1.49665e+05    4.73284e+05   -2.72267e+04   -3.50303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80172e+04   -2.83823e+06    5.27086e+05   -2.31115e+06    4.96572e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97171e+02   -2.12142e+02   -6.89693e+01    4.09042e-06

           Step           Time
      249845000   499690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97050e+03    2.23046e+04    1.58397e+04    1.28851e+03   -3.89945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97486e+03    1.50008e+05    4.75503e+05   -2.72028e+04   -3.50643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79896e+04   -2.83965e+06    5.27910e+05   -2.31174e+06    4.96615e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97636e+02   -2.11771e+02   -1.06883e+01    4.02910e-06

           Step           Time
      249850000   499700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27171e+03    2.22107e+04    1.60699e+04    1.44751e+03   -3.99722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94102e+03    1.49715e+05    4.75287e+05   -2.71763e+04   -3.50259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80899e+04   -2.83573e+06    5.29814e+05   -2.30592e+06    4.96619e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98709e+02   -2.11358e+02   -4.70632e+01    3.98135e-06

           Step           Time
      249855000   499710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.19764e+03    2.23743e+04    1.59277e+04    1.42268e+03   -3.93475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91682e+03    1.49539e+05    4.74226e+05   -2.72331e+04   -3.50240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79065e+04   -2.83705e+06    5.29150e+05   -2.30790e+06    4.96696e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98335e+02   -2.12241e+02   -5.70971e+01    4.01025e-06

           Step           Time
      249860000   499720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.16799e+03    2.24176e+04    1.60616e+04    1.39161e+03   -3.97821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90419e+03    1.49557e+05    4.75022e+05   -2.71959e+04   -3.50204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81026e+04   -2.83559e+06    5.27517e+05   -2.30808e+06    4.96765e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97414e+02   -2.11663e+02   -4.68480e+01    3.91316e-06

           Step           Time
      249865000   499730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.08802e+03    2.27662e+04    1.60523e+04    1.54164e+03   -3.92674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97221e+03    1.49681e+05    4.76493e+05   -2.72015e+04   -3.50363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82581e+04   -2.83491e+06    5.28180e+05   -2.30673e+06    4.96840e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97788e+02   -2.11749e+02    3.98994e+01    3.97185e-06

           Step           Time
      249870000   499740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17117e+03    2.29079e+04    1.60537e+04    1.34231e+03   -3.86254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90333e+03    1.49818e+05    4.71947e+05   -2.72063e+04   -3.49860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79498e+04   -2.83458e+06    5.28915e+05   -2.30566e+06    4.96853e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98202e+02   -2.11824e+02   -3.31240e+01    3.89073e-06

           Step           Time
      249875000   499750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.95001e+03    2.20621e+04    1.62119e+04    1.41212e+03   -3.95144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.03883e+03    1.49827e+05    4.75987e+05   -2.72108e+04   -3.50204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80164e+04   -2.83469e+06    5.27556e+05   -2.30714e+06    4.96912e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97436e+02   -2.11894e+02    2.06770e+01    3.98324e-06

           Step           Time
      249880000   499760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13007e+03    2.24343e+04    1.59743e+04    1.30347e+03   -3.95253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93964e+03    1.50958e+05    4.78095e+05   -2.72002e+04   -3.50593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78511e+04   -2.83540e+06    5.29211e+05   -2.30619e+06    4.97001e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98369e+02   -2.11730e+02    7.72795e+01    4.05206e-06

           Step           Time
      249885000   499770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97589e+03    2.28430e+04    1.58431e+04    1.25517e+03   -3.94365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01966e+03    1.50180e+05    4.72545e+05   -2.72033e+04   -3.49756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80981e+04   -2.83295e+06    5.28621e+05   -2.30433e+06    4.97058e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98036e+02   -2.11777e+02   -1.09564e+01    3.94917e-06

           Step           Time
      249890000   499780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.97315e+03    2.29303e+04    1.61015e+04    1.38417e+03   -3.89553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.09590e+03    1.49782e+05    4.72801e+05   -2.72130e+04   -3.49912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81125e+04   -2.83405e+06    5.30091e+05   -2.30396e+06    4.97055e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98865e+02   -2.11929e+02   -5.19161e+01    3.96597e-06

           Step           Time
      249895000   499790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.26338e+03    2.25041e+04    1.61585e+04    1.34748e+03   -4.00365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95218e+03    1.49980e+05    4.73962e+05   -2.72483e+04   -3.50335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79827e+04   -2.83745e+06    5.28259e+05   -2.30919e+06    4.97164e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97833e+02   -2.12478e+02   -3.97675e+01    3.98797e-06

           Step           Time
      249900000   499800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17541e+03    2.25712e+04    1.61386e+04    1.37394e+03   -3.90196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.86048e+03    1.49955e+05    4.73141e+05   -2.72135e+04   -3.50117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82042e+04   -2.83587e+06    5.29402e+05   -2.30647e+06    4.97149e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98477e+02   -2.11936e+02   -3.18006e+01    4.00038e-06

           Step           Time
      249905000   499810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33341e+03    2.25923e+04    1.60213e+04    1.34990e+03   -3.99839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.87439e+03    1.50091e+05    4.78442e+05   -2.72820e+04   -3.50465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79850e+04   -2.83424e+06    5.27771e+05   -2.30647e+06    4.97271e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97557e+02   -2.13003e+02    9.48909e+01    3.91120e-06

           Step           Time
      249910000   499820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.87307e+03    2.30219e+04    1.57851e+04    1.25945e+03   -3.74333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98728e+03    1.49679e+05    4.76169e+05   -2.72407e+04   -3.50405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79795e+04   -2.83628e+06    5.29374e+05   -2.30690e+06    4.97252e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98461e+02   -2.12360e+02    4.83298e+01    4.04649e-06

           Step           Time
      249915000   499830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.12422e+03    2.26503e+04    1.59972e+04    1.40590e+03   -3.84302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84403e+03    1.50568e+05    4.73052e+05   -2.72455e+04   -3.50058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79940e+04   -2.83504e+06    5.29529e+05   -2.30551e+06    4.97345e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98548e+02   -2.12435e+02   -1.39872e+01    3.95736e-06

           Step           Time
      249920000   499840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15755e+03    2.25819e+04    1.60771e+04    1.30184e+03   -3.93820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89730e+03    1.49582e+05    4.76059e+05   -2.72415e+04   -3.50501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80494e+04   -2.83749e+06    5.27652e+05   -2.30983e+06    4.97366e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97490e+02   -2.12372e+02    1.79286e+01    3.93147e-06

           Step           Time
      249925000   499850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.75206e+03    2.26725e+04    1.61605e+04    1.37654e+03   -4.01201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.06818e+03    1.49775e+05    4.72686e+05   -2.72334e+04   -3.50058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80039e+04   -2.83633e+06    5.29652e+05   -2.30668e+06    4.97420e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98618e+02   -2.12246e+02   -8.45767e+00    4.08290e-06

           Step           Time
      249930000   499860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.41393e+03    2.30026e+04    1.61082e+04    1.35882e+03   -3.92760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.96142e+03    1.49458e+05    4.74542e+05   -2.71759e+04   -3.49897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.83492e+04   -2.83188e+06    5.29100e+05   -2.30278e+06    4.97496e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98307e+02   -2.11352e+02   -2.30654e+01    3.97620e-06

           Step           Time
      249935000   499870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09113e+03    2.28663e+04    1.61985e+04    1.34196e+03   -3.99796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.76296e+03    1.50009e+05    4.76572e+05   -2.72531e+04   -3.50317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79462e+04   -2.83463e+06    5.29829e+05   -2.30480e+06    4.97512e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98718e+02   -2.12553e+02    2.10416e+01    3.87335e-06

           Step           Time
      249940000   499880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.30850e+03    2.27605e+04    1.60817e+04    1.33987e+03   -3.92059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.84405e+03    1.50024e+05    4.73140e+05   -2.71939e+04   -3.49906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81384e+04   -2.83354e+06    5.27640e+05   -2.30590e+06    4.97623e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97483e+02   -2.11632e+02   -8.19581e+01    4.05837e-06

           Step           Time
      249945000   499890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98557e+03    2.26941e+04    1.61354e+04    1.36198e+03   -3.88835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.97663e+03    1.49864e+05    4.76514e+05   -2.72763e+04   -3.50443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79575e+04   -2.83610e+06    5.27806e+05   -2.30830e+06    4.97650e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97577e+02   -2.12914e+02    9.75422e+01    3.98775e-06

           Step           Time
      249950000   499900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.17617e+03    2.27127e+04    1.59918e+04    1.45555e+03   -3.91796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.01682e+03    1.49863e+05    4.73686e+05   -2.72108e+04   -3.49905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.82022e+04   -2.83308e+06    5.29130e+05   -2.30395e+06    4.97694e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98324e+02   -2.11894e+02   -1.97658e+01    3.90680e-06

           Step           Time
      249955000   499910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.34035e+03    2.35782e+04    1.58714e+04    1.33887e+03   -3.95336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.67148e+03    1.49710e+05    4.74761e+05   -2.71915e+04   -3.49901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81344e+04   -2.83175e+06    5.29580e+05   -2.30217e+06    4.97785e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98577e+02   -2.11594e+02   -1.56086e+01    3.95006e-06

           Step           Time
      249960000   499920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.28017e+03    2.23785e+04    1.60279e+04    1.26729e+03   -3.92757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93556e+03    1.49702e+05    4.73899e+05   -2.72234e+04   -3.50016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81440e+04   -2.83468e+06    5.28902e+05   -2.30578e+06    4.97783e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98195e+02   -2.12091e+02   -7.15459e+01    4.01551e-06

           Step           Time
      249965000   499930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13231e+03    2.28150e+04    1.60562e+04    1.31326e+03   -3.94857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95569e+03    1.50149e+05    4.76721e+05   -2.72298e+04   -3.50504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78969e+04   -2.83618e+06    5.29338e+05   -2.30684e+06    4.97880e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98441e+02   -2.12189e+02    7.32926e+01    3.90758e-06

           Step           Time
      249970000   499940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.37876e+03    2.26478e+04    1.59870e+04    1.31839e+03   -3.84042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.99465e+03    1.49904e+05    4.73901e+05   -2.71835e+04   -3.50153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.77867e+04   -2.83563e+06    5.30478e+05   -2.30515e+06    4.97910e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99083e+02   -2.11470e+02   -5.13356e+01    3.92295e-06

           Step           Time
      249975000   499950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.07392e+03    2.26709e+04    1.59910e+04    1.35224e+03   -3.83815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.93944e+03    1.50441e+05    4.75018e+05   -2.71878e+04   -3.50337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80600e+04   -2.83585e+06    5.30115e+05   -2.30574e+06    4.97973e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98879e+02   -2.11537e+02   -2.20420e+01    3.93397e-06

           Step           Time
      249980000   499960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.22464e+03    2.25128e+04    1.60236e+04    1.39085e+03   -3.88156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92438e+03    1.50355e+05    4.75984e+05   -2.72828e+04   -3.50541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78905e+04   -2.83727e+06    5.28157e+05   -2.30911e+06    4.98003e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97775e+02   -2.13015e+02    1.31954e+01    3.95399e-06

           Step           Time
      249985000   499970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27795e+03    2.28634e+04    1.62169e+04    1.40092e+03   -4.07862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90147e+03    1.49880e+05    4.74921e+05   -2.72501e+04   -3.50307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78365e+04   -2.83610e+06    5.29182e+05   -2.30691e+06    4.98089e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98353e+02   -2.12507e+02   -1.88337e+01    4.02543e-06

           Step           Time
      249990000   499980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.03224e+03    2.23282e+04    1.61092e+04    1.34202e+03   -3.82478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95857e+03    1.49882e+05    4.73824e+05   -2.72745e+04   -3.50292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81106e+04   -2.83743e+06    5.28242e+05   -2.30919e+06    4.98076e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97823e+02   -2.12886e+02   -3.25999e+01    3.94056e-06

           Step           Time
      249995000   499990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09320e+03    2.28130e+04    1.62848e+04    1.41244e+03   -3.90897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91484e+03    1.49718e+05    4.76105e+05   -2.72390e+04   -3.50319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78909e+04   -2.83510e+06    5.27732e+05   -2.30737e+06    4.98189e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97536e+02   -2.12334e+02    3.00225e+01    4.03539e-06

           Step           Time
      250000000   500000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.04468e+03    2.27587e+04    1.60466e+04    1.33483e+03   -3.81945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.95542e+03    1.49716e+05    4.76271e+05   -2.72000e+04   -3.50426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79960e+04   -2.83616e+06    5.30827e+05   -2.30533e+06    4.98196e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99280e+02   -2.11726e+02    1.18705e+01    3.97971e-06

           Step           Time
      250005000   500010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.95646e+03    2.24102e+04    1.57885e+04    1.36877e+03   -3.88544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.92650e+03    1.49920e+05    4.73562e+05   -2.71917e+04   -3.50013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.81752e+04   -2.83510e+06    5.26404e+05   -2.30869e+06    4.98279e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.96787e+02   -2.11597e+02   -6.42407e+01    3.89308e-06

           Step           Time
      250010000   500020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06543e+03    2.30799e+04    1.61554e+04    1.34110e+03   -3.84635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94752e+03    1.49852e+05    4.73712e+05   -2.72253e+04   -3.49928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.78889e+04   -2.83331e+06    5.30463e+05   -2.30285e+06    4.98357e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99075e+02   -2.12119e+02    3.55971e+00    3.93214e-06

           Step           Time
      250015000   500030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.15506e+03    2.29817e+04    1.59700e+04    1.24356e+03   -3.98366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91483e+03    1.49729e+05    4.75579e+05   -2.72120e+04   -3.50195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80639e+04   -2.83450e+06    5.28159e+05   -2.30634e+06    4.98428e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97776e+02   -2.11913e+02    7.10745e+00    4.00310e-06

           Step           Time
      250020000   500040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.10885e+03    2.25420e+04    1.60860e+04    1.44964e+03   -3.89806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.94019e+03    1.50121e+05    4.79172e+05   -2.72199e+04   -3.50816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79785e+04   -2.83688e+06    5.30067e+05   -2.30682e+06    4.98380e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98852e+02   -2.12035e+02    7.74385e+01    3.82271e-06

           Step           Time
      250025000   500050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.98196e+03    2.23806e+04    1.62330e+04    1.28130e+03   -3.83207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.89839e+03    1.50246e+05    4.71656e+05   -2.71933e+04   -3.49639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80643e+04   -2.83267e+06    5.28537e+05   -2.30413e+06    4.98443e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97989e+02   -2.11622e+02   -3.90646e+01    4.07525e-06

           Step           Time
      250030000   500060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.06470e+03    2.23369e+04    1.60300e+04    1.37137e+03   -3.82200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90885e+03    1.50312e+05    4.75198e+05   -2.72208e+04   -3.50294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80383e+04   -2.83572e+06    5.28832e+05   -2.30689e+06    4.98541e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98156e+02   -2.12050e+02    8.13971e+00    3.96376e-06

           Step           Time
      250035000   500070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.09170e+03    2.29951e+04    1.60853e+04    1.36723e+03   -3.88412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.90876e+03    1.50100e+05    4.76979e+05   -2.72365e+04   -3.50331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79061e+04   -2.83400e+06    5.30196e+05   -2.30380e+06    4.98572e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98925e+02   -2.12294e+02    6.04603e+01    3.95004e-06

           Step           Time
      250040000   500080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.33978e+03    2.25183e+04    1.61844e+04    1.32756e+03   -3.94232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.75658e+03    1.50326e+05    4.75204e+05   -2.72142e+04   -3.50385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.80547e+04   -2.83629e+06    5.29172e+05   -2.30712e+06    4.98632e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98347e+02   -2.11948e+02   -3.67591e+01    3.88824e-06

           Step           Time
      250045000   500090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01988e+03    2.22897e+04    1.60068e+04    1.23209e+03   -3.86431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.98110e+03    1.50144e+05    4.76521e+05   -2.72628e+04   -3.50528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79078e+04   -2.83730e+06    5.27072e+05   -2.31023e+06    4.98674e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97163e+02   -2.12704e+02    3.47154e+01    4.05317e-06

           Step           Time
      250050000   500100.00000

Writing checkpoint, step 250050000 at Mon Aug 25 21:06:54 2025


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.02052e+03    2.27300e+04    1.61179e+04    1.27807e+03   -3.90202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.82811e+03    1.50027e+05    4.77781e+05   -2.72254e+04   -3.50776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79929e+04   -2.83812e+06    5.26888e+05   -2.31123e+06    4.98734e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97059e+02   -2.12122e+02    3.18766e+01    4.00933e-06


Energy conservation over simulation part #2 of length 13143.4 ps, time 486957 to 500100 ps
  Conserved energy drift: 2.58e-05 kJ/mol/ps per atom


	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 6571701 steps using 65718 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.13985e+03    2.27243e+04    1.59999e+04    1.36902e+03   -3.90116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.91262e+03    1.49845e+05    4.75241e+05   -2.72224e+04   -3.50286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.79990e+04   -2.83575e+06    5.28552e+05   -2.30720e+06    4.63090e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97998e+02   -2.12076e+02    6.36714e-01    0.00000e+00

          Box-X          Box-Y          Box-Z
    1.44514e+01    1.44514e+01    1.02187e+01

   Total Virial (kJ/mol)
    1.76171e+05    7.65367e+01    6.62582e+01
    7.65770e+01    1.76204e+05    1.46708e+02
    6.62709e+01    1.47029e+02    1.76059e+05

   Pressure (bar)
    3.37919e-01   -5.59496e-01   -8.34508e-01
   -5.60125e-01    4.06064e-01   -5.53169e-01
   -8.34704e-01   -5.58168e-01    1.16616e+00

      T-Protein  T-non-Protein
    2.98053e+02    2.97994e+02


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check         1291076.070080    11619684.631     0.0
 NxN Ewald Elec. + LJ [F]         1319511970.529280 87087790054.932    98.1
 NxN Ewald Elec. + LJ [V&F]        13328606.805632  1426160928.203     1.6
 1,4 nonbonded interactions          177849.944163    16006494.975     0.0
 Shift-X                              13849.345602       83096.074     0.0
 Bonds                                34803.728496     2053419.981     0.0
 Propers                             152272.883871    34870490.406     0.0
 Impropers                            11020.742577     2292314.456     0.0
 Virial                              138521.132064     2493380.377     0.0
 Stop-CM                              13849.345602      138493.456     0.0
 Calc-Ekin                           276982.907999     7478538.516     0.0
 Lincs                                33193.661751     1991619.705     0.0
 Lincs-Mat                           170101.908684      680407.635     0.0
 Constraint-V                       1384105.377816    12456948.400     0.0
 Constraint-Vir                      135091.356615     3242192.559     0.0
 Settle                              439239.351438   162518560.032     0.2
 CMAP                                  4462.184979     7585714.464     0.0
 Urey-Bradley                        122857.950195    22483004.886     0.0
-----------------------------------------------------------------------------
 Total                                             88801945343.688   100.0
-----------------------------------------------------------------------------


     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 1 MPI rank, each using 20 OpenMP threads

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Neighbor search        1   20      65718     366.864      26484.537   2.3
 Launch GPU ops.        1   20    6571701     276.808      19983.255   1.7
 Force                  1   20    6571701    1201.850      86763.623   7.4
 Wait PME GPU gather    1   20    6571701    2134.952     154125.839  13.2
 Reduce GPU PME F       1   20    6571701     610.060      44041.294   3.8
 Wait GPU NB local                           2006.813     144875.243  12.4
 NB X/F buffer ops.     1   20   13077684    1860.748     134330.567  11.5
 Write traj.            1   20       1332      16.625       1200.170   0.1
 Update                 1   20    6571701     821.634      59315.174   5.1
 Constraints            1   20    6571701     940.227      67876.583   5.8
 Rest                                        5902.602     426118.849  36.6
-----------------------------------------------------------------------------
 Total                                      16139.184    1165115.135 100.0
-----------------------------------------------------------------------------

               Core t (s)   Wall t (s)        (%)
       Time:   322783.686    16139.184     2000.0
                         4h28:59
                 (ns/day)    (hour/ns)
Performance:       70.362        0.341
Finished mdrun on rank 0 Mon Aug 25 21:06:56 2025

